Mrv0541 05061310172D          

 16 16  0  0  0  0            999 V2000
    3.4464   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -2.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031588

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C\C=C/C(C)(C)C\C=C(C)/CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,13H,6-8,11H2,1-4H3/b10-5-,12-9-

> <INCHI_KEY>
XWFINABYEHNSEP-CGBKSYCJSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.96515040008012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,8Z)-2,6,6,9-tetramethylcycloundeca-4,8-dien-1-one

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.360608042666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.417562088120462

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.3658

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,8Z)-2,6,6,9-tetramethylcycloundeca-4,8-dien-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Humuladienone

> <CAS>
24405-90-1

$$$$