Mrv1533007131513502D          

 18 18  0  0  0  0            999 V2000
   -3.7610   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -3.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -3.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007769

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])CC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6-

> <INCHI_KEY>
YNHBLISDDXOUDQ-CWWKMNTPSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.274

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.242250934367576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2Z,5Z)-octa-2,5-dien-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.0322174020000006

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043233239618957

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.090100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2Z,5Z)-octa-2,5-dien-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
TUBEROSE LACTONE

> <CAS>
153175-57-6

$$$$