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

C11H14O2 — CID 122606253

IUPAC(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
SMILESCC(=O)[C@H](CO)c1ccc(C)cc1
InChIInChI=1S/C11H14O2/c1-8-3-5-10(6-4-8)11(7-12)9(2)13/h3-6,11-12H,7H2,1-2H3/t11-/m0/s1
InChIKeyDBYVDYDRCRAZGE-NSHDSACASA-N
MW178.23 g/mol
LogP1.66
Rot. Bonds3

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

(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one (PubChem CID 122606253) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
PubChem CID122606253
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
SMILESCC(=O)[C@H](CO)c1ccc(C)cc1
InChIInChI=1S/C11H14O2/c1-8-3-5-10(6-4-8)11(7-12)9(2)13/h3-6,11-12H,7H2,1-2H3/t11-/m0/s1
InChIKeyDBYVDYDRCRAZGE-NSHDSACASA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide
CID 174439003
trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium
CID 174439002
4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one
CID 143606866
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 79436339
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
N-acetyl-2-(4-methylphenyl)butanamide
CID 176949258
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
2-(4-methylphenyl)-2-sulfanylethanol
CID 586176
2-(4-methylphenyl)pentanamide
CID 91135302

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one?
The IUPAC name of (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one (CID 122606253) is (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one.
What is the SMILES notation for (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one?
The canonical SMILES for (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one is CC(=O)[C@H](CO)c1ccc(C)cc1.
What is the InChIKey of (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one?
The InChIKey is DBYVDYDRCRAZGE-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O2/c1-8-3-5-10(6-4-8)11(7-12)9(2)13/h3-6,11-12H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one?
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 122606253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).