Summary

IMPPAT Phytochemical identifier: IMPHY017534

Phytochemical name: 3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene

Synonymous chemical names:
1h-indene, 1-ethylideneoctahydro-7a-methyl

External chemical identifiers:
CID:590780

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Chemical structure information

SMILES:
CC=C1CCC2C1(C)CCCC2

InChI:
InChI=1S/C12H20/c1-3-10-7-8-11-6-4-5-9-12(10,11)2/h3,11H,4-9H2,1-2H3

InChIKey:
PLNRDADPGQMIIQ-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC5C)CCCC6

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC12

Scaffold Graph/Node level:
CC1CCC2CCCCC12

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 2.248

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Chemical structure download