Mrv0541 02241222492D          

 14 14  0  0  0  0            999 V2000
   -3.1821   -4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -5.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -5.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -5.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -6.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -6.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -6.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -5.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -6.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -4.8911    0.0000 O   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021858

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3

> <INCHI_KEY>
BFCBRSFYYLSTAA-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.812384169434146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
2.7713303779999983

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.012633849484632

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.4594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4-methylcyclohex-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021858

> <GENERIC_NAME>
(±)-p-Menth-1-en-4-yl acetate

$$$$