Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002838

Phytochemical name: Carvyl acetate

Synonymous chemical names:
carvyl acetate, carvyl acetate ii, carvyl acetate i, Carvyl acetate, carveol acetate

External chemical identifiers:
CID:CID_7335, ChEMBL:CHEMBL1351619, SureChEMBL:SCHEMBL347350

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Chemical structure information

SMILES:
CC(=O)OC1CC(CC=C1C)C(=C)C

InChI:
InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3

InChIKey:
YTHRBOFHFYZBRJ-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCC=C6C))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.648

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Chemical structure download