585911
 OpenBabel05082101102D

 43 43  0  0  1  0  0  0  0  0999 V2000
    3.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
585911

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
300

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEgAAIAAOAwEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] 3-methylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid [1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XRADSECIALQFFY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
238.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)CC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)CC(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  4  3

$$$$
