6436439
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    3.6180   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.0649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    1.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -2.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    1.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    0.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    2.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    2.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042    2.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4911    1.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    2.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208    2.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  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  9  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 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436439

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOKyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(E)-hex-3-enyl]-5-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-hex-3-enyl]-5-methyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-hex-3-enyl]-5-methyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
5-[(E)-hex-3-enyl]-5-methyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(E)-hex-3-enyl]-5-methyl-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-hex-3-enyl]-5-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
NIKDJTTZUYNCMM-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCC1(CCC(=O)O1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CCC1(CCC(=O)O1)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>
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>
3  7  3

$$$$
