Summary

IMPPAT Phytochemical identifier: IMPHY017430

Phytochemical name: 3,4,4-Trimethyl-3-[(1E)-3-methyl-1,3-butadienyl]bicyclo[4.1.0]heptan-2-one

Synonymous chemical names:
3,4,4-trimethyl-3-[(1e)-3-methyl-1,3-butadienyl]bicyclo[4.1.0]heptan-2-one

External chemical identifiers:
CID:5371123

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Chemical structure information

SMILES:
CC(=C)/C=C/C1(C)C(=O)C2CC2CC1(C)C

InChI:
InChI=1S/C15H22O/c1-10(2)6-7-15(5)13(16)12-8-11(12)9-14(15,3)4/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+

InChIKey:
MEZSYJGEKJZHDN-VOTSOKGWSA-N

DeepSMILES:
CC=C)/C=C/CC)C=O)CCC3CC7C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CC12

Scaffold Graph/Node level:
OC1CCCC2CC12

Scaffold Graph level:
CC1CCCC2CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 1.896

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Chemical structure download