Summary

IMPPAT Phytochemical identifier: IMPHY015200

Phytochemical name: Tridecylbenzene

Synonymous chemical names:
1-phenyltridecane

External chemical identifiers:
CID:31238, ZINC:ZINC000002534757, FDASRS:E6K14656YO, SureChEMBL:SCHEMBL29401

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Chemical structure information

SMILES:
CCCCCCCCCCCCCc1ccccc1

InChI:
InChI=1S/C19H32/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11,13,16H2,1H3

InChIKey:
MCVUKOYZUCWLQQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCcccccc6

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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: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 0.074

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Chemical structure download