3-oxo-1,1-diphenylbutan-1-olate

C16H15O2- — CID 101443170

IUPAC3-oxo-1,1-diphenylbutan-1-olate
SMILESCC(=O)CC([O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15O2/c1-13(17)12-16(18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12H2,1H3/q-1
InChIKeyCRAPONXNNQYVJG-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.27
Rot. Bonds4

About 3-oxo-1,1-diphenylbutan-1-olate

3-oxo-1,1-diphenylbutan-1-olate (PubChem CID 101443170) has the molecular formula C16H15O2- and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-oxo-1,1-diphenylbutan-1-olate.

Molecular Properties

Compound Name3-oxo-1,1-diphenylbutan-1-olate
PubChem CID101443170
Molecular FormulaC16H15O2-
Molecular Weight239.29 g/mol
Exact Mass239.11
IUPAC Name3-oxo-1,1-diphenylbutan-1-olate
SMILESCC(=O)CC([O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15O2/c1-13(17)12-16(18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12H2,1H3/q-1
InChIKeyCRAPONXNNQYVJG-UHFFFAOYSA-N
XLogP2.27
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxo-1-phenyl-1-pyridin-2-ylbutan-1-olate
CID 102184338
acetic acid;bis(2-(6-methyl-2-pyridinyl)-1,1-diphenylethanolate);palladium(2+)
CID 66575146
N-ethyl-2-hydroxy-4-oxo-2-phenylpentanamide
CID 162412364
3-methylidene-2-(2-oxopropyl)-2-phenylbutanedioic acid
CID 22289715
3-amino-3-phenylpentane-2,4-dione
CID 70119036
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
(4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one
CID 744416
6-(dimethylamino)-4,4-diphenylheptan-2-one
CID 54516525
2,4-dimethyl-6-oxo-4-phenylhept-2-enamide
CID 174987018
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
4-amino-4-methylpentan-2-one;benzoic acid
CID 174476286
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,1-diphenylbutan-1-olate?
The IUPAC name of 3-oxo-1,1-diphenylbutan-1-olate (CID 101443170) is 3-oxo-1,1-diphenylbutan-1-olate.
What is the SMILES notation for 3-oxo-1,1-diphenylbutan-1-olate?
The canonical SMILES for 3-oxo-1,1-diphenylbutan-1-olate is CC(=O)CC([O-])(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-oxo-1,1-diphenylbutan-1-olate?
The InChIKey is CRAPONXNNQYVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15O2/c1-13(17)12-16(18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12H2,1H3/q-1.
What are the key properties of 3-oxo-1,1-diphenylbutan-1-olate?
3-oxo-1,1-diphenylbutan-1-olate has a molecular weight of 239.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,1-diphenylbutan-1-olate is sourced from PubChem (CID 101443170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).