Summary

IMPPAT Phytochemical identifier: IMPHY009322

Phytochemical name: Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester

Synonymous chemical names:
isovalerate-sabinol

External chemical identifiers:
CID:91699469

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Chemical structure information

SMILES:
CC(CC(=O)OC1CC2(C(C1=C)C2)C(C)C)C

InChI:
InChI=1S/C15H24O2/c1-9(2)6-14(16)17-13-8-15(10(3)4)7-12(15)11(13)5/h9-10,12-13H,5-8H2,1-4H3

InChIKey:
PHHDSFRGHUTRPK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCCC5=C))C3))CC)C))))))))C

Functional groups:
C=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC12

Scaffold Graph/Node level:
CC1CCC2CC12

Scaffold Graph level:
CC1CCC2CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 2.44

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Chemical structure download