3-hydroxy-3-(4-methylphenyl)butan-2-one

C11H14O2 — CID 121217070

IUPAC3-hydroxy-3-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(C)(O)c1ccc(C)cc1
InChIInChI=1S/C11H14O2/c1-8-4-6-10(7-5-8)11(3,13)9(2)12/h4-7,13H,1-3H3
InChIKeyOBDUFVIWIIEVRY-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.79
Rot. Bonds2

About 3-hydroxy-3-(4-methylphenyl)butan-2-one

3-hydroxy-3-(4-methylphenyl)butan-2-one (PubChem CID 121217070) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylphenyl)butan-2-one
PubChem CID121217070
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-hydroxy-3-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(C)(O)c1ccc(C)cc1
InChIInChI=1S/C11H14O2/c1-8-4-6-10(7-5-8)11(3,13)9(2)12/h4-7,13H,1-3H3
InChIKeyOBDUFVIWIIEVRY-UHFFFAOYSA-N
XLogP1.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-hydroxy-3-(4-methylphenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
1-tert-butyl-4-methylbenzene
CID 163486601
1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene
CID 143426148
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
2,3-dihydroxy-2,3-bis(4-methylphenyl)butanediamide
CID 141074859
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
(3R)-3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 7200717
3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343
3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methylphenyl)butan-2-one?
The IUPAC name of 3-hydroxy-3-(4-methylphenyl)butan-2-one (CID 121217070) is 3-hydroxy-3-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 3-hydroxy-3-(4-methylphenyl)butan-2-one?
The canonical SMILES for 3-hydroxy-3-(4-methylphenyl)butan-2-one is CC(=O)C(C)(O)c1ccc(C)cc1.
What is the InChIKey of 3-hydroxy-3-(4-methylphenyl)butan-2-one?
The InChIKey is OBDUFVIWIIEVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8-4-6-10(7-5-8)11(3,13)9(2)12/h4-7,13H,1-3H3.
What are the key properties of 3-hydroxy-3-(4-methylphenyl)butan-2-one?
3-hydroxy-3-(4-methylphenyl)butan-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 121217070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).