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

C10H12O3 — CID 57064047

IUPAC2,2-dihydroxy-1-phenylbutan-1-one
SMILESCCC(O)(O)C(=O)c1ccccc1
InChIInChI=1S/C10H12O3/c1-2-10(12,13)9(11)8-6-4-3-5-7-8/h3-7,12-13H,2H2,1H3
InChIKeyWULZJVQGEANYHF-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.96
Rot. Bonds3

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

2,2-dihydroxy-1-phenylbutan-1-one (PubChem CID 57064047) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2,2-dihydroxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name2,2-dihydroxy-1-phenylbutan-1-one
PubChem CID57064047
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2,2-dihydroxy-1-phenylbutan-1-one
SMILESCCC(O)(O)C(=O)c1ccccc1
InChIInChI=1S/C10H12O3/c1-2-10(12,13)9(11)8-6-4-3-5-7-8/h3-7,12-13H,2H2,1H3
InChIKeyWULZJVQGEANYHF-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
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-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
CID 174851093
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2-benzoyl-2-fluorobutanoic acid
CID 57285727
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
2,2-dibromo-1-phenylpentan-1-one
CID 15696195
benzoic acid;bis(3,5-dimethylheptane-3,5-diol)
CID 175418434
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-1-phenylbutan-1-one?
The IUPAC name of 2,2-dihydroxy-1-phenylbutan-1-one (CID 57064047) is 2,2-dihydroxy-1-phenylbutan-1-one.
What is the SMILES notation for 2,2-dihydroxy-1-phenylbutan-1-one?
The canonical SMILES for 2,2-dihydroxy-1-phenylbutan-1-one is CCC(O)(O)C(=O)c1ccccc1.
What is the InChIKey of 2,2-dihydroxy-1-phenylbutan-1-one?
The InChIKey is WULZJVQGEANYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-10(12,13)9(11)8-6-4-3-5-7-8/h3-7,12-13H,2H2,1H3.
What are the key properties of 2,2-dihydroxy-1-phenylbutan-1-one?
2,2-dihydroxy-1-phenylbutan-1-one has a molecular weight of 180.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-1-phenylbutan-1-one is sourced from PubChem (CID 57064047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).