Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018066

Phytochemical name: 2,3,3-Trimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclohexanone

Synonymous chemical names:
2,3,3-Trimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclohexanone

External chemical identifiers:
CID:CID_5371301

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Chemical structure information

SMILES:
CC(=C)/C=C/C1(C)C(=O)CCCC1(C)C

InChI:
InChI=1S/C14H22O/c1-11(2)8-10-14(5)12(15)7-6-9-13(14,3)4/h8,10H,1,6-7,9H2,2-5H3/b10-8+

InChIKey:
BUIXYBRVJFSDRY-CSKARUKUSA-N

DeepSMILES:
CC=C)/C=C/CC)C=O)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Sesquiterpenoids

NP Classifier Class: Cyclofarnesane sesquiterpenoids

NP-Likeness score: 1.994

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Chemical structure download