methyl 2-oxo-3,3-diphenylbutanoate

C17H16O3 — CID 44668509

IUPACmethyl 2-oxo-3,3-diphenylbutanoate
SMILESCOC(=O)C(=O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-17(15(18)16(19)20-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyBDQQMNGOLBUMSE-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-oxo-3,3-diphenylbutanoate

methyl 2-oxo-3,3-diphenylbutanoate (PubChem CID 44668509) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 2-oxo-3,3-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 2-oxo-3,3-diphenylbutanoate
PubChem CID44668509
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 2-oxo-3,3-diphenylbutanoate
SMILESCOC(=O)C(=O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-17(15(18)16(19)20-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyBDQQMNGOLBUMSE-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
CID 135978831
methyl 3-fluoro-2-oxo-3,3-diphenylpropanoate
CID 134916444
dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate
CID 14069669
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
2,2-diphenylpentan-3-one
CID 70793023
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-methylsulfinyl-2,2-diphenylacetate
CID 68803988
N-methoxy-2-methyl-2-phenylpropanamide
CID 60717949
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 70006698

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3,3-diphenylbutanoate?
The IUPAC name of methyl 2-oxo-3,3-diphenylbutanoate (CID 44668509) is methyl 2-oxo-3,3-diphenylbutanoate.
What is the SMILES notation for methyl 2-oxo-3,3-diphenylbutanoate?
The canonical SMILES for methyl 2-oxo-3,3-diphenylbutanoate is COC(=O)C(=O)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-oxo-3,3-diphenylbutanoate?
The InChIKey is BDQQMNGOLBUMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-17(15(18)16(19)20-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of methyl 2-oxo-3,3-diphenylbutanoate?
methyl 2-oxo-3,3-diphenylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3,3-diphenylbutanoate is sourced from PubChem (CID 44668509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).