Mrv0541 02241219152D          

 14 14  0  0  0  0            999 V2000
   -2.1438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  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
M  END
> <DATABASE_ID>
CHEM005306

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CCC1=C(C)C=CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3

> <INCHI_KEY>
WPGXAVCJKGSOBD-UHFFFAOYSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.015992875294206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-ol

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
2.8863911743333337

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.716205174621084

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6107318566207374

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
62.9764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
DEHYDRODIHYDROIONOL

> <CAS>
57069-86-0

> <SYNONYMS>
7,8-Dehydro-3,4-dihydro-beta-ionol

$$$$