Mrv0541 02241219012D          

 16 16  0  0  0  0            999 V2000
   -3.6830   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -6.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -6.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -7.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -7.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -3.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -3.9777    0.0000 C   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  9  2  0  0  0  0
  1  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
 11  6  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
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031593

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C1=C/CC(C)(C)\C=C\CC(C)(O)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13-7-5-10-15(4,16)11-6-9-14(2,3)12-8-13/h6,8-9,16H,5,7,10-12H2,1-4H3/b9-6+,13-8+

> <INCHI_KEY>
ZLMAVMBYWKVCLV-IMWXLZLDSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.58273383669705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,7E)-1,5,5,8-tetramethylcycloundeca-3,7-dien-1-ol

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.8906976309999997

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.29646369594343

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9195267793943439

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.45760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,7E)-1,5,5,8-tetramethylcycloundeca-3,7-dien-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Humulol

> <CAS>
24405-58-1

$$$$