Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004893

Phytochemical name: Octinoxate

Synonymous chemical names:
2-ethylhexyl 4-methoxycinnamate

External chemical identifiers:
CID:CID_5355130, ChEMBL:CHEMBL1200608, ChEBI:CHEBI:88667, FDASRS:4Y5P7MUD51, SureChEMBL:SCHEMBL15609, MolPort-001-768-875

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Chemical structure information

SMILES:
CCCCC(COC(=O)/C=C/c1ccc(cc1)OC)CC

InChI:
InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+

InChIKey:
YBGZDTIWKVFICR-JLHYYAGUSA-N

DeepSMILES:
CCCCCCOC=O)/C=C/cccccc6))OC)))))))))))CC

Functional groups:
c/C=C/C(=O)OC, cOC

Link to spectral information:
MSBNK-Athens_Univ-AU250201, MSBNK-Athens_Univ-AU250202, MSBNK-Athens_Univ-AU250203, MSBNK-Athens_Univ-AU250204, MSBNK-Athens_Univ-AU250205, MSBNK-Athens_Univ-AU250206, MSBNK-UFZ-WANA019401AD6CPH, MSBNK-UFZ-WANA019403B085PH

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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: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.513

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Chemical structure download