Summary

IMPPAT Phytochemical identifier: IMPHY016293

Phytochemical name: 2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde

Synonymous chemical names:
2,2,3-trimethyl-3-cyclopenten-1-acetaldehye

External chemical identifiers:
CID:6430801, SureChEMBL:SCHEMBL1043871

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Chemical structure information

SMILES:
O=CC1CC=C(C1(C)C)C

InChI:
InChI=1S/C9H14O/c1-7-4-5-8(6-10)9(7,2)3/h4,6,8H,5H2,1-3H3

InChIKey:
KUSHNIVDXXIKCE-UHFFFAOYSA-N

DeepSMILES:
O=CCCC=CC5C)C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.403

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Chemical structure download