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3,7-Dimethyl-1,6-octadien-3-yl isovalerate

PubChem CID: 240119

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Compound Synonyms Linalyl isovalerate, 1118-27-0, Linalyl isopentanoate, Linalyl 3-methylbutanoate, Isovaleric acid, linalyl ester, Linalyl isovalerianate, 3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate, FEMA No. 2646, Butanoic acid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester, 3,7-Dimethyl-1,6-octadien-3-yl isovalerate, Linalyl iso-valerate, 1X8S4K3UQ9, DTXSID5047160, 1,5-Dimethyl-1-vinyl-4-hexenyl isovalerate, EINECS 214-259-4, Butanoic acid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, Isovaleric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, AI3-24273, 1,5-Dimethyl-1-vinylhex-4-enyl isovalerate, DTXCID3027160, LINALYL-3-METHYLBUTANOATE, LINALYL ISOVALERATE [FHFI], 1,6-Octadien-3-ol, 3,7-dimethyl-, isovalerate, 3,7-Dimethyl-1,6-octadien-3-yl 3-methylbutanoate, 1-Ethenyl-1,5-dimethyl-4-hexenyl 3-methylbutanoate, 1,6-OCTADIEN-3-OL, 4,7-DIMETHYL-, ISOVALERATE, Isovaleric acid, (4,7-dimethyl-1,6-octadien-3-yl) ester, Butanoic acid,3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, fema 2646, UNII-1X8S4K3UQ9, 1,5-Dimethyl-1-vinyl-4-hexenyl 3-methylbutanoate, SCHEMBL309635, CHEMBL3183593, Linalyl isovalerate, >=95%, FG, NSC46154, Tox21_303620, NSC-46154, NCGC00256678-01, CAS-1118-27-0, NS00044426, 1,5-Dimethyl-1-vinyl-4-hexenyl 3-methylbutanoate #, Q27253032
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Acyclic monoterpenoids
Deep Smiles C=CCOC=O)CCC)C)))))CCC=CC)C)))))C
Heavy Atom Count 17.0
Classyfire Class Prenol lipids
Description Linalyl isovalerate is used in perfumery and food flavouring. It is found in herbs and spices such as Salvia spp. (Salvia officinalis) also know as common sage.
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 285.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.6
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H26O2
Prediction Swissadme 0.0
Inchi Key WCDGWAIZRYMVOW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -4.835
Rotatable Bond Count 8.0
State Liquid
Logd 4.465
Synonyms 1,5-Dimethyl-1-vinyl-4-hexenyl 3-methylbutanoate, 1,6-Octadien-3-ol, 4,7-dimethyl-, isovalerate, 3,7-Dimethyl-1,6-octadien-3-yl isovalerate, FEMA 2646, Linalyl 3-methylbutanoate, Linalyl iso-valerate, Linalyl isovalerate, Linalyl isovaleric acid, 3,7-Dimethylocta-1,6-dien-3-yl 3-methylbutanoic acid, hexanyl ester(syn_linalyl isovalerate), linalyl isovalerate
Esol Class Moderately soluble
Functional Groups C=CC, CC=C(C)C, COC(C)=O
Compound Name 3,7-Dimethyl-1,6-octadien-3-yl isovalerate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 238.193
Formal Charge 0.0
Monoisotopic Mass 238.193
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 238.37
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -4.0596002
Inchi InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3
Smiles CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Acyclic monoterpenoids
Np Classifier Superclass Monoterpenoids

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