6440993
 OpenBabel05082101102D

 30 29  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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
  3 13  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
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6440993

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
159

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABACIACDSCAAAAAAAAAAICAAAAEAABAIAIQACEAAEAAAAIYAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dimethylbutyl (E)-but-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenoic acid 4-methylpentan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methylpentan-2-yl (<I>E</I>)-but-2-enoate

>  <PUBCHEM_IUPAC_NAME>
4-methylpentan-2-yl (E)-but-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylpentan-2-yl (E)-but-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-but-2-enoic acid 1,3-dimethylbutyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-5-6-10(11)12-9(4)7-8(2)3/h5-6,8-9H,7H2,1-4H3/b6-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
VCLJLOIXTASTGU-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
5  8  3

$$$$
