Summary

IMPPAT Phytochemical identifier: IMPHY017510

Phytochemical name: 3-Phenylpropyl cyclohexanecarboxylate

Synonymous chemical names:
cyclohexanecarboxylic acid 3-phenylpropyl ester

External chemical identifiers:
CID:576409

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Chemical structure information

SMILES:
O=C(C1CCCCC1)OCCCc1ccccc1

InChI:
InChI=1S/C16H22O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2

InChIKey:
HNNOWLIDJUXQBP-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCC6))))))OCCCcccccc6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCCc1ccccc1)C1CCCCC1

Scaffold Graph/Node level:
OC(OCCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP-Likeness score: -0.326

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Chemical structure download