Mrv0541 02241216552D          

 13 13  0  0  0  0            999 V2000
    2.0647   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030039

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\CC1=C(C)C(O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+

> <INCHI_KEY>
SVRKACAGHUZSGU-SNAWJCMRSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.88051730316574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.021810246666666

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72459197905057

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369420958232983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.073624043182744

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.2609

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0030039

> <GENERIC_NAME>
Jasmolone

> <SYNONYMS>
4-Hydroxy-3-methyl-2-(2-pentenyl)-2-cyclopenten-1-one, 9CI; Jasmololone

$$$$