Summary

IMPPAT Phytochemical identifier: IMPHY017766

Phytochemical name: 11-Phenoxyundecanoic acid

Synonymous chemical names:
11-phenoxy-undecanoic acid

External chemical identifiers:
CID:81597, ZINC:ZINC000001600681, SureChEMBL:SCHEMBL503552, MolPort-001-792-026

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Chemical structure information

SMILES:
OC(=O)CCCCCCCCCCOc1ccccc1

InChI:
InChI=1S/C17H26O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)

InChIKey:
FRSQLPPSRJNREN-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCCCCCCCCOcccccc6

Functional groups:
CC(=O)O, cOC

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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: Benzenoids

ClassyFire Class: Phenol ethers

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Carbocyclic fatty acids

NP-Likeness score: -0.107

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Chemical structure download