Summary

IMPPAT Phytochemical identifier: IMPHY017269

Phytochemical name: Dioctyl adipate

Synonymous chemical names:
dioctyl hexanedioate

External chemical identifiers:
CID:31271, ChEBI:168986, ZINC:ZINC000059301183, FDASRS:2BD76YG9SI, SureChEMBL:SCHEMBL15509, MolPort-000-843-752

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

InChI:
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

InChIKey:
NEHDRDVHPTWWFG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)CCCCC=O)OCCCCCCCC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.15

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Chemical structure download