1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one

C10H12O4 — CID 3051378

IUPAC1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H12O4/c1-10(2,14)9(13)6-3-4-7(11)8(12)5-6/h3-5,11-12,14H,1-2H3
InChIKeyUYGBNZUGEZDSPT-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.05
Rot. Bonds2

About 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one

1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one (PubChem CID 3051378) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one
PubChem CID3051378
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H12O4/c1-10(2,14)9(13)6-3-4-7(11)8(12)5-6/h3-5,11-12,14H,1-2H3
InChIKeyUYGBNZUGEZDSPT-UHFFFAOYSA-N
XLogP1.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-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

2-hydroxy-1-(4-hydroxy-3-propylphenyl)-2-methylpropan-1-one
CID 19835265
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one
CID 68739045
2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one
CID 68740835
1-(9,10-dihydroanthracen-2-yl)-2-hydroxy-2-methylpropan-1-one
CID 177311615
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116920361
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
CID 13080781
1-(1,3-dimethyl-1,3-dihydro-2-benzofuran-5-yl)-2-hydroxy-2-methylpropan-1-one
CID 68740420
(3,4-dihydroxyphenyl)-phosphanylmethanone;trihydrochloride
CID 70442762
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one (CID 3051378) is 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one?
The InChIKey is UYGBNZUGEZDSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(2,14)9(13)6-3-4-7(11)8(12)5-6/h3-5,11-12,14H,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one?
1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one has a molecular weight of 196.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 3051378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).