Summary

IMPPAT Phytochemical identifier: IMPHY017846

Phytochemical name: Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester

Synonymous chemical names:
propanoic acid,2-methyl-,1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester

External chemical identifiers:
CID:91748043

---

Chemical structure information

SMILES:
CC(C(=O)OCC(C(OC(=O)C(C)C)(C)C)C)C

InChI:
InChI=1S/C14H26O4/c1-9(2)12(15)17-8-11(5)14(6,7)18-13(16)10(3)4/h9-11H,8H2,1-7H3

InChIKey:
QAFMMCJZBDBHIE-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCCCOC=O)CC)C))))C)C))C)))))C

Functional groups:
COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Dicarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.665

---

Chemical structure download