Mrv1572004251602322D          

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M  END
> <DATABASE_ID>
CHEM006290

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC=C(C)C)C=C.[H]\C(CO)=C(/C)CCC=C(C)C.[H]\C(C=O)=C(/C)CCC=C(C)C.[H]C1(O)C[C@]2([H])CC[C@@]1(C)C2(C)C.COC1=C(OC)C=C(CC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2.2C10H18O.C10H16O.C10H18/c1-4-5-9-6-7-10(12-2)11(8-9)13-3;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-9(2)5-4-6-10(3)7-8-11;1-5-10(4)8-6-7-9(2)3/h4,6-8H,1,5H2,2-3H3;7-8,11H,4-6H2,1-3H3;5,7,11H,4,6,8H2,1-3H3;5,7-8H,4,6H2,1-3H3;5,7,10H,1,6,8H2,2-4H3/b;;2*10-7-;/t;7-,8?,10+;;;/m.0.../s1

> <INCHI_KEY>
PGGUYIATKYHYBE-TXQHLEIUSA-N

> <FORMULA>
C51H84O5

> <MOLECULAR_WEIGHT>
777.228

> <EXACT_MASS>
776.631875805

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
19.893098249197607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol; (2Z)-3,7-dimethylocta-2,6-dien-1-ol; (2Z)-3,7-dimethylocta-2,6-dienal; 1,2-dimethoxy-4-(prop-2-en-1-yl)benzene; 3,7-dimethylocta-1,6-diene

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.756474017666666

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592444080294458

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
53.2717

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol; linalol; methyl eugenol; neral; nerol

> <JCHEM_VEBER_RULE>
0

> <NAME>
LEMON GRASS, OIL (CYMBOPOGON CITRATUS DC. AND CYMBOPOGON FLEXUOSUSSTAPF)

> <CAS>
8007-02-1

> <SYNONYMS>
Lemongrass oils

$$$$