2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one

C12H16O3 — CID 68740835

IUPAC2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one
SMILESCc1ccc(C(=O)C(C)(C)O)cc1CO
InChIInChI=1S/C12H16O3/c1-8-4-5-9(6-10(8)7-13)11(14)12(2,3)15/h4-6,13,15H,7H2,1-3H3
InChIKeyOOZMTEMYIIIYNJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.44
Rot. Bonds3

About 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one

2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one (PubChem CID 68740835) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one
PubChem CID68740835
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one
SMILESCc1ccc(C(=O)C(C)(C)O)cc1CO
InChIInChI=1S/C12H16O3/c1-8-4-5-9(6-10(8)7-13)11(14)12(2,3)15/h4-6,13,15H,7H2,1-3H3
InChIKeyOOZMTEMYIIIYNJ-UHFFFAOYSA-N
XLogP1.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-(4-hydroxy-3-propylphenyl)-2-methylpropan-1-one
CID 19835265
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116920361
1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 3051378
2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one
CID 68739074
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
CID 118573514
[5-(2-fluoropropan-2-yl)-2-methylphenyl]methanol
CID 84658586
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
1-(3,4-dimethylphenyl)-2-ethyl-2-hydroxybutan-1-one
CID 103446937
1-(3,4-dimethylphenyl)ethanone;1-(3-ethyl-4-methylphenyl)ethanone
CID 159972126
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide
CID 67535329
sodium;hydride;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid
CID 173079346

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one (CID 68740835) is 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one is Cc1ccc(C(=O)C(C)(C)O)cc1CO.
What is the InChIKey of 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one?
The InChIKey is OOZMTEMYIIIYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-4-5-9(6-10(8)7-13)11(14)12(2,3)15/h4-6,13,15H,7H2,1-3H3.
What are the key properties of 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one?
2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one is sourced from PubChem (CID 68740835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).