Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007527

Phytochemical name: alpha-Campholene acetate

Synonymous chemical names:
α-campholenyl acetate

External chemical identifiers:
CID:CID_61270, ChEBI:CHEBI:172065, SureChEMBL:SCHEMBL8804297

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Chemical structure information

SMILES:
CC(=O)OCCC1CC=C(C1(C)C)C

InChI:
InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3

InChIKey:
HBRWKAJTMKFEQR-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCC=CC5C)C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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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-Likeness score: 1.842

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Chemical structure download