Summary

IMPPAT Phytochemical identifier: IMPHY015319

Phytochemical name: 3,5,5-Trimethylhexanoic acid

Synonymous chemical names:
3,5,5-trimethylhexanoic acid

External chemical identifiers:
CID:90960, ChEMBL:CHEMBL3182142, FDASRS:AW943Q219O, SureChEMBL:SCHEMBL143938, MolPort-001-792-262

---

Chemical structure information

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

InChI:
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)

InChIKey:
OILUAKBAMVLXGF-UHFFFAOYSA-N

DeepSMILES:
CCCCC)C)C)))CC=O)O

Functional groups:
CC(=O)O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids

NP-Likeness score: 0.404

---

Chemical structure download