Carvacrol
  Mrv1652303202019012D          
  Marvin  03121213492D          
 11 11  0  0  0  0            999 V2000
   13.2004   -4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -5.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -3.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -4.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  8  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
 11  2  1  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01647

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

> <INCHI_KEY>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.87955129915772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.422968132468661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.466114337746284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carvacrol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01647

> <GENERIC_NAME>
Carvacrol

> <SYNONYMS>
1-Hydroxy-5-methyl-2-isopropylbenzene; 1-Methyl-3-hydroxy-4-isopropylbenzene; 2-Hydroxy-1-isopropyl-4-methylbenzene; 2-Isopropyl-5-methylphenol; 2-Isopropyl-5-methylphenol (thymol); 3-Hydroxy-1-methyl-4-isopropylbenzene; 3-Hydroxy-p-cymene; 3-Methyl-6-isopropylphenol; 3-p-Cymenol; 5-Methyl-2-(1-methylethyl)phenol; 5-Methyl-2-isopropyl-1-phenol; 5-Methyl-2-isopropylphenol; 6-Isopropyl-3-methylphenol; 6-Isopropyl-m-cresol; 6-Isopropyl-p-cresol; Isopropyl cresol; Isopropyl-m-cresol; m-Cresol, 6-isopropyl-; m-Thymol; p-Cymen-3-ol; p-Cymene, 3-hydroxy-; Phenol, 2-isopropyl-5-methyl-; Phenol, 5-methyl-2-(1-methylethyl)-; Thymate; Thyme camphor; Thymic acid; Thymol

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