61040
 OpenBabel05082101102D

 31 30  0  0  1  0  0  0  0  0999 V2000
    3.7320   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61040

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAMCCAAABACIAiBCiAAAAAAgAAAICAAAAAgABAIAIQAAAAAEgAAIIAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5-dimethyl-1-vinyl-hex-4-enyl) formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid 3,7-dimethylocta-1,6-dien-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethylocta-1,6-dien-3-yl formate

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-yl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JZOCDHMHLGUPFI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C=C)OC=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C=C)OC=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  6  3

$$$$
