Summary

IMPPAT Phytochemical identifier: IMPHY017447

Phytochemical name: Acetic acid, (1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethylnaphth-2-yl)methyl ester

Synonymous chemical names:
(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)methyl acetate

External chemical identifiers:
CID:540132, MolPort-001-921-994

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Chemical structure information

SMILES:
CC(=O)OCC1CC2=C(CC1C)CCCC2(C)C

InChI:
InChI=1S/C16H26O2/c1-11-8-13-6-5-7-16(3,4)15(13)9-14(11)10-18-12(2)17/h11,14H,5-10H2,1-4H3

InChIKey:
MTMDZEWVBCJJHT-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCC=CCC6C)))CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2=C(C1)CCCC2

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Himachalane sesquiterpenoids

NP-Likeness score: 1.672

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Chemical structure download