Terpinen-4-ol
  Mrv1652305271900252D          
  Mrv0541 01161316072D          
 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01790

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(C)C1(O)CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3

> <INCHI_KEY>
WRYLYDPHFGVWKC-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.704458168600958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3302049676666665

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.999288199495165

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6121113415408138

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.3079

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpinen-4-ol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01790

> <GENERIC_NAME>
Terpinen-4-ol

> <SYNONYMS>
1-Isopropyl-4-methyl-3-cyclohexen-1-ol; 1-Methyl-4-isopropyl-1-cyclohexen-4-ol; 1-methyl-4-isopropyl-1-cyclohexen-4-ol (4-terpineol); 1-para-Menthen-4-ol; 1-Terpinen-4-ol; 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-; 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, (R)-; 3-Cyclohexen-1-ol, 4-methyl-1-[methylethyl]-; 4-Carvomenthenol; 4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol; 4-Methyl-1-(methylethyl)-3-cyclohexen-1-ol; 4-methyl-1-isopropyl-3-cyclohexen-1-ol; 4-Terpeneol; 4-Terpinenol; 4-Terpineol; alpha-Terpinen-4-ol; I-4-terpineol; p-Menth-1-en-4-ol; p-Menth-1-en-4-ol, (R)-(-)-; para-Menth-1-en-4-ol; Terpene-4-ol; Terpin-4-en-1-ol; Terpin-4-ol; Terpine-4-ol; Terpinen-4-ol [4S-(+), 4R-(-)]; Terpinene-4-ol; Terpinenol-4; Terpinenolu-4; Terpineol-4

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