Summary

IMPPAT Phytochemical identifier: IMPHY015027

Phytochemical name: Octadecyl 3-(4-hydroxyphenyl)prop-2-enoate

Synonymous chemical names:
octadecyl p-coumarate

External chemical identifiers:
CID:54330376, SureChEMBL:SCHEMBL7771767

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(cc1)O

InChI:
InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3

InChIKey:
SXXOKKBSVARFFB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCOC=O)C=Ccccccc6))O

Functional groups:
cC=CC(=O)OC, cO

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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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP-Likeness score: 0.415

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Chemical structure download