Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018251

Phytochemical name: 3-[(4-Methoxyphenyl)methylene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Synonymous chemical names:
3-[(4-Methoxyphenyl)methylene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

External chemical identifiers:
CID:CID_622977, Molport-004-954-328

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Chemical structure information

SMILES:
COc1ccc(cc1)C=C1C(=O)C2(C(C1CC2)(C)C)C

InChI:
InChI=1S/C18H22O2/c1-17(2)15-9-10-18(17,3)16(19)14(15)11-12-5-7-13(20-4)8-6-12/h5-8,11,15H,9-10H2,1-4H3

InChIKey:
NUXVNHVEMUEEND-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))C=CC=O)CCC5CC5)))C)C))C

Functional groups:
cOC, cC=C(C)C(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)C2CCC1C2

Scaffold Graph/Node level:
OC1C2CCC(C2)C1CC1CCCCC1

Scaffold Graph level:
CC1C2CCC(C2)C1CC1CCCCC1

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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: 0.91

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Chemical structure download