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

C11H14O2 — CID 14268468

IUPAC4-hydroxy-4-(3-methylphenyl)butan-2-one
SMILESCC(=O)CC(O)c1cccc(C)c1
InChIInChI=1S/C11H14O2/c1-8-4-3-5-10(6-8)11(13)7-9(2)12/h3-6,11,13H,7H2,1-2H3
InChIKeyVQCKLHNMVADNRC-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.01
Rot. Bonds3

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

4-hydroxy-4-(3-methylphenyl)butan-2-one (PubChem CID 14268468) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-hydroxy-4-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(3-methylphenyl)butan-2-one
PubChem CID14268468
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-hydroxy-4-(3-methylphenyl)butan-2-one
SMILESCC(=O)CC(O)c1cccc(C)c1
InChIInChI=1S/C11H14O2/c1-8-4-3-5-10(6-8)11(13)7-9(2)12/h3-6,11,13H,7H2,1-2H3
InChIKeyVQCKLHNMVADNRC-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
4-(methylamino)-4-(3-methylphenyl)butan-2-one
CID 116956083
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
4-methyl-1-(3-methylphenyl)pent-4-en-1-ol
CID 114473799
(1S)-4-imino-1-(3-methylphenyl)pentan-1-ol
CID 157258661
1,1-bis(3-methylphenyl)propan-2-one;ethane
CID 145153760
(1S)-1-(3-methylphenyl)but-3-en-1-ol
CID 15936639
N'-[(2R)-2-hydroxy-2-(3-methylphenyl)ethyl]ethanimidamide
CID 126487884
(Z)-N-[2-hydroxy-2-(3-methylphenyl)ethyl]-2,3-dimethylpent-2-enamide
CID 110025962

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(3-methylphenyl)butan-2-one?
The IUPAC name of 4-hydroxy-4-(3-methylphenyl)butan-2-one (CID 14268468) is 4-hydroxy-4-(3-methylphenyl)butan-2-one.
What is the SMILES notation for 4-hydroxy-4-(3-methylphenyl)butan-2-one?
The canonical SMILES for 4-hydroxy-4-(3-methylphenyl)butan-2-one is CC(=O)CC(O)c1cccc(C)c1.
What is the InChIKey of 4-hydroxy-4-(3-methylphenyl)butan-2-one?
The InChIKey is VQCKLHNMVADNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8-4-3-5-10(6-8)11(13)7-9(2)12/h3-6,11,13H,7H2,1-2H3.
What are the key properties of 4-hydroxy-4-(3-methylphenyl)butan-2-one?
4-hydroxy-4-(3-methylphenyl)butan-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 14268468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).