3-hydroxy-3-methyl-1-phenylbutane-1,2-dione

C11H12O3 — CID 125490903

IUPAC3-hydroxy-3-methyl-1-phenylbutane-1,2-dione
SMILESCC(C)(O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-11(2,14)10(13)9(12)8-6-4-3-5-7-8/h3-7,14H,1-2H3
InChIKeyRPXYSXVJYGVIOW-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.21
Rot. Bonds3

About 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione

3-hydroxy-3-methyl-1-phenylbutane-1,2-dione (PubChem CID 125490903) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-phenylbutane-1,2-dione
PubChem CID125490903
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-hydroxy-3-methyl-1-phenylbutane-1,2-dione
SMILESCC(C)(O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-11(2,14)10(13)9(12)8-6-4-3-5-7-8/h3-7,14H,1-2H3
InChIKeyRPXYSXVJYGVIOW-UHFFFAOYSA-N
XLogP1.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
4,4-dimethyl-1-phenylpentane-1,2,3-trione
CID 13494400
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
3-chloro-3-ethyl-1-phenylpentane-1,2-dione
CID 91703596
2,2-dimethylpropane;diphenylmethanone
CID 159191976
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione?
The IUPAC name of 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione (CID 125490903) is 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione.
What is the SMILES notation for 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione?
The canonical SMILES for 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione is CC(C)(O)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione?
The InChIKey is RPXYSXVJYGVIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(2,14)10(13)9(12)8-6-4-3-5-7-8/h3-7,14H,1-2H3.
What are the key properties of 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione?
3-hydroxy-3-methyl-1-phenylbutane-1,2-dione has a molecular weight of 192.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-phenylbutane-1,2-dione is sourced from PubChem (CID 125490903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).