Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018048

Phytochemical name: 4-(2,2-Dimethyl-6-methylenecyclohexyl)butanal

Synonymous chemical names:
4-(2,2-Dimethyl-6-methylenecyclohexyl)butanal

External chemical identifiers:
CID:CID_549482

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Chemical structure information

SMILES:
O=CCCCC1C(=C)CCCC1(C)C

InChI:
InChI=1S/C13H22O/c1-11-7-6-9-13(2,3)12(11)8-4-5-10-14/h10,12H,1,4-9H2,2-3H3

InChIKey:
LEXVMOJLXLEPJE-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC=C)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1

Scaffold Graph/Node level:
CC1CCCCC1

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-Likeness score: 3.371

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Chemical structure download