(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate

C13H14O5 — CID 54537935

IUPAC(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
SMILESCOC(=O)C(OC(=O)CC(C)=O)c1ccccc1
InChIInChI=1S/C13H14O5/c1-9(14)8-11(15)18-12(13(16)17-2)10-6-4-3-5-7-10/h3-7,12H,8H2,1-2H3
InChIKeyZBCIXVZOSORZIT-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.42
Rot. Bonds5

About (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate

(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate (PubChem CID 54537935) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
PubChem CID54537935
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
SMILESCOC(=O)C(OC(=O)CC(C)=O)c1ccccc1
InChIInChI=1S/C13H14O5/c1-9(14)8-11(15)18-12(13(16)17-2)10-6-4-3-5-7-10/h3-7,12H,8H2,1-2H3
InChIKeyZBCIXVZOSORZIT-UHFFFAOYSA-N
XLogP1.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
methyl 2-(3-aminopropoxy)-2-phenylacetate
CID 82352677

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate?
The IUPAC name of (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate (CID 54537935) is (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate.
What is the SMILES notation for (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate?
The canonical SMILES for (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate is COC(=O)C(OC(=O)CC(C)=O)c1ccccc1.
What is the InChIKey of (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate?
The InChIKey is ZBCIXVZOSORZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-9(14)8-11(15)18-12(13(16)17-2)10-6-4-3-5-7-10/h3-7,12H,8H2,1-2H3.
What are the key properties of (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate?
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate has a molecular weight of 250.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate is sourced from PubChem (CID 54537935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).