1,1-dihydroxy-1-phenylbutan-2-one

C10H12O3 — CID 162740160

IUPAC1,1-dihydroxy-1-phenylbutan-2-one
SMILESCCC(=O)C(O)(O)c1ccccc1
InChIInChI=1S/C10H12O3/c1-2-9(11)10(12,13)8-6-4-3-5-7-8/h3-7,12-13H,2H2,1H3
InChIKeyHRVGQYOWXPWICW-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.80
Rot. Bonds3

About 1,1-dihydroxy-1-phenylbutan-2-one

1,1-dihydroxy-1-phenylbutan-2-one (PubChem CID 162740160) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1,1-dihydroxy-1-phenylbutan-2-one.

Molecular Properties

Compound Name1,1-dihydroxy-1-phenylbutan-2-one
PubChem CID162740160
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1,1-dihydroxy-1-phenylbutan-2-one
SMILESCCC(=O)C(O)(O)c1ccccc1
InChIInChI=1S/C10H12O3/c1-2-9(11)10(12,13)8-6-4-3-5-7-8/h3-7,12-13H,2H2,1H3
InChIKeyHRVGQYOWXPWICW-UHFFFAOYSA-N
XLogP0.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-diphenylpentan-3-one
CID 70793023
4-ethyl-4-phenylhexan-3-one
CID 63083231
5-hydroxy-4,5-dimethyl-4-phenylheptan-3-one
CID 145233925
5-ethyl-5-hydroxy-4-methyl-4-phenylheptan-3-one
CID 145233914
(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
CID 101403805
4-amino-4-phenylhexan-3-one
CID 67459117
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
(1-amino-2-oxo-1-phenylbutyl) hypochlorite
CID 151805316
6-oxo-5,5-diphenyloctanoic acid
CID 19981505
2-hydroxy-2-phenylhexan-3-one
CID 3696245
1,1-diphenyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 21332135
4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
CID 13396368

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-1-phenylbutan-2-one?
The IUPAC name of 1,1-dihydroxy-1-phenylbutan-2-one (CID 162740160) is 1,1-dihydroxy-1-phenylbutan-2-one.
What is the SMILES notation for 1,1-dihydroxy-1-phenylbutan-2-one?
The canonical SMILES for 1,1-dihydroxy-1-phenylbutan-2-one is CCC(=O)C(O)(O)c1ccccc1.
What is the InChIKey of 1,1-dihydroxy-1-phenylbutan-2-one?
The InChIKey is HRVGQYOWXPWICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-9(11)10(12,13)8-6-4-3-5-7-8/h3-7,12-13H,2H2,1H3.
What are the key properties of 1,1-dihydroxy-1-phenylbutan-2-one?
1,1-dihydroxy-1-phenylbutan-2-one has a molecular weight of 180.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-1-phenylbutan-2-one is sourced from PubChem (CID 162740160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).