6433214
 OpenBabel05082101102D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7601   -1.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -1.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    0.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    1.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6433214

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
272

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACCAAABACIAiDSCAAACAAgIAAACAEAAEgIBAIAIAACEAAAgAAIoQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-3,4-dimethyl-5-pentylidene-furan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5E)-3,4-dimethyl-5-pentylidene-2-furanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-3,4-dimethyl-5-pentylidenefuran-2-one

>  <PUBCHEM_IUPAC_NAME>
(5E)-3,4-dimethyl-5-pentylidenefuran-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-3,4-dimethyl-5-pentylidene-furan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-3,4-dimethyl-5-pentylidene-furan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
MTQPZHNZYWAXEH-JXMROGBWSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
180.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=C1C(=C(C(=O)O1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C/1\C(=C(C(=O)O1)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
