Summary

IMPPAT Phytochemical identifier: IMPHY016601

Phytochemical name: Cyclopentanecarboxylic acid, 3-methylene-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester

Synonymous chemical names:
cyclopentanecarboxylic acid 3-methylene-1,7,7-trimethylbicyclo[2,2,1]hept-2-yl ester

External chemical identifiers:
CID:557320

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Chemical structure information

SMILES:
C=C1CCC(C1)C(=O)OC1CC2C(C1(C)CC2)(C)C

InChI:
InChI=1S/C17H26O2/c1-11-5-6-12(9-11)15(18)19-14-10-13-7-8-17(14,4)16(13,2)3/h12-14H,1,5-10H2,2-4H3

InChIKey:
SWUDFTFZJZYYDY-UHFFFAOYSA-N

DeepSMILES:
C=CCCCC5)C=O)OCCCCC5C)CC5)))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(C(=O)OC2CC3CCC2C3)C1

Scaffold Graph/Node level:
CC1CCC(C(O)OC2CC3CCC2C3)C1

Scaffold Graph level:
CC1CCC(C(C)CC2CC3CCC2C3)C1

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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: Camphane monoterpenoids

NP-Likeness score: 2.294

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Chemical structure download