U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula C14H20O3
Molecular Weight 236.3068
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYL-3-PENTANONE

SMILES

COC1=CC=C(CCC(=O)C(C)(C)C)C=C1O

InChI

InChIKey=GFXXQUGKPUUKBT-UHFFFAOYSA-N
InChI=1S/C14H20O3/c1-14(2,3)13(16)8-6-10-5-7-12(17-4)11(15)9-10/h5,7,9,15H,6,8H2,1-4H3

HIDE SMILES / InChI

Molecular Formula C14H20O3
Molecular Weight 236.3068
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:34:38 GMT 2025
Edited
by admin
on Mon Mar 31 23:34:38 GMT 2025
Record UNII
8MZT13C28C
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
STIRIPENTOL METABOLITE X
Preferred Name English
1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYL-3-PENTANONE
Systematic Name English
3-PENTANONE, 1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYL-
Systematic Name English
1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYLPENTAN-3-ONE
Systematic Name English
Code System Code Type Description
FDA UNII
8MZT13C28C
Created by admin on Mon Mar 31 23:34:38 GMT 2025 , Edited by admin on Mon Mar 31 23:34:38 GMT 2025
PRIMARY
CAS
106174-96-3
Created by admin on Mon Mar 31 23:34:38 GMT 2025 , Edited by admin on Mon Mar 31 23:34:38 GMT 2025
PRIMARY
PUBCHEM
91936890
Created by admin on Mon Mar 31 23:34:38 GMT 2025 , Edited by admin on Mon Mar 31 23:34:38 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE