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Details

Stereochemistry RACEMIC
Molecular Formula C13H20O3
Molecular Weight 224.2961
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE, (4R,3R)-(E)-(±)-

SMILES

C[C@@H](O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C

InChI

InChIKey=KPQMCAKZRXOZLB-ZWXQHPBJSA-N
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1

HIDE SMILES / InChI

Molecular Formula C13H20O3
Molecular Weight 224.2961
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Wed Apr 02 09:19:59 GMT 2025
Edited
by admin
on Wed Apr 02 09:19:59 GMT 2025
Record UNII
5EOD81GX28
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
FEMA NO. 4661, (4R,3R)-(E)-(±)-
Preferred Name English
4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE, (4R,3R)-(E)-(±)-
Systematic Name English
2-CYCLOHEXEN-1-ONE, 4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-, (R*,R*-(E))-(±)-
Common Name English
2-CYCLOHEXEN-1-ONE, 4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-, (R*,R*-(E))-
Common Name English
2-CYCLOHEXEN-1-ONE, 4-HYDROXY-4-((1E,3R)-3-HYDROXY-1-BUTEN-1-YL)-3,5,5-TRIMETHYL-, (4R)-REL-
Common Name English
Code System Code Type Description
PUBCHEM
11229837
Created by admin on Wed Apr 02 09:19:59 GMT 2025 , Edited by admin on Wed Apr 02 09:19:59 GMT 2025
PRIMARY
FDA UNII
5EOD81GX28
Created by admin on Wed Apr 02 09:19:59 GMT 2025 , Edited by admin on Wed Apr 02 09:19:59 GMT 2025
PRIMARY
EPA CompTox
DTXSID40198798
Created by admin on Wed Apr 02 09:19:59 GMT 2025 , Edited by admin on Wed Apr 02 09:19:59 GMT 2025
PRIMARY
CAS
50763-72-9
Created by admin on Wed Apr 02 09:19:59 GMT 2025 , Edited by admin on Wed Apr 02 09:19:59 GMT 2025
PRIMARY