Summary

IMPPAT Phytochemical identifier: IMPHY001926

Phytochemical name: (S)-4-(p-Tolyl)valeraldehyde

Synonymous chemical names:
4-(p-tolyl)-valeraldehyde

External chemical identifiers:
CID:11816173

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Chemical structure information

SMILES:
O=CCC[C@@H](c1ccc(cc1)C)C

InChI:
InChI=1S/C12H16O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5-9,11H,3-4H2,1-2H3/t11-/m0/s1

InChIKey:
XPYKOJLMORBJQP-NSHDSACASA-N

DeepSMILES:
O=CCC[C@@H]cccccc6))C)))))C

Functional groups:
CC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 0.626

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Chemical structure download