Summary

IMPPAT Phytochemical identifier: IMPHY016129

Phytochemical name: 1-Cyclohexene-1-butanal, alpha,2,6,6-tetramethyl-

Synonymous chemical names:
1-cyclohexene-1-butanal α-2,6,6-tetramethyl-

External chemical identifiers:
CID:579157, FDASRS:55RV8VAL82, SureChEMBL:SCHEMBL454132

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Chemical structure information

SMILES:
O=CC(CCC1=C(C)CCCC1(C)C)C

InChI:
InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h10-11H,5-9H2,1-4H3

InChIKey:
MXNVWZZDDFIWHW-UHFFFAOYSA-N

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

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

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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: Organic oxygen compounds

ClassyFire Class: Organic oxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.221

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Chemical structure download