Summary

IMPPAT Phytochemical identifier: IMPHY016432

Phytochemical name: 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-methylene-

Synonymous chemical names:
4-methylene isophorone

External chemical identifiers:
CID:641351, FDASRS:D5MU2X8KSH, SureChEMBL:SCHEMBL11607730

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Chemical structure information

SMILES:
O=C1C=C(C)C(=C)C(C1)(C)C

InChI:
InChI=1S/C10H14O/c1-7-5-9(11)6-10(3,4)8(7)2/h5H,2,6H2,1,3-4H3

InChIKey:
MCGQFKNFKWPWAA-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C=C)CC6)C)C

Functional groups:
C=C1CCC(=O)C=C1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CC(=O)CC1

Scaffold Graph/Node level:
CC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-), Megastigmanes

NP-Likeness score: 2.202

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Chemical structure download