Mrv0541 02241218312D          

 16 16  0  0  0  0            999 V2000
   -3.5258   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  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
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005439

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+

> <INCHI_KEY>
ZNSALEJHPSBXDK-JLHYYAGUSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.434719706252707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopentan-1-one

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.4614717630000005

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416819276971891

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.2251

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopentan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(E)-2-(3,7-DIMETHYL-2,6-OCTADIENYL)CYCLOPENTANONE

> <CAS>
74016-19-6

> <SYNONYMS>
Apritone

$$$$