Mrv1572004251600532D          

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M  END
> <DATABASE_ID>
CHEM005234

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=CC=C(C)C=C1.CC(C)C1=CCC(C=O)=CC1.CC(C)C1=CC=C(C=O)C=C1.[H][C@@]12C[C@@]([H])(C(=C)CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O.C10H12O.C10H16.C10H14/c2*1-8(2)10-5-3-9(7-11)4-6-10;1-7-4-5-8-6-9(7)10(8,2)3;1-8(2)10-6-4-9(3)5-7-10/h3,6-8H,4-5H2,1-2H3;3-8H,1-2H3;8-9H,1,4-6H2,2-3H3;4-8H,1-3H3/t;;8-,9-;/m..0./s1

> <INCHI_KEY>
SVCMDSOPXZQYHJ-JUTAGNFQSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
17.132939229853427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane; 1-methyl-4-(propan-2-yl)benzene; 4-(propan-2-yl)benzaldehyde; 4-(propan-2-yl)cyclohexa-1,4-diene-1-carbaldehyde

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-β-pinene; 4-isopropylcyclohexa-1,4-diene-1-carbaldehyde; cuminaldehyde; cymene

> <JCHEM_VEBER_RULE>
1

> <NAME>
CUMIN, OIL (CUMINUM CYMINUM L.)

> <CAS>
8014-13-9

$$$$