Summary

IMPPAT Phytochemical identifier: IMPHY015970

Phytochemical name: (1R,2R)-2,4-dimethylcyclohex-3-ene-1-carbaldehyde

Synonymous chemical names:
trans-vetrocitral c

External chemical identifiers:
CID:7269958, ZINC:ZINC000004524379, SureChEMBL:SCHEMBL21875774

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Chemical structure information

SMILES:
C[C@@H]1C=C(C)CC[C@H]1C=O

InChI:
InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1

InChIKey:
MZZRKEIUNOYYDF-BDAKNGLRSA-N

DeepSMILES:
C[C@@H]C=CC)CC[C@H]6C=O

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

NP-Likeness score: 2.218

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Chemical structure download