methyl 2-oxo-3-phenylpropanoate

C10H10O3 — CID 562359

IUPACmethyl 2-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=O)Cc1ccccc1
InChIInChI=1S/C10H10O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyKAOSFPBSWNREAY-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.97
Rot. Bonds3

About methyl 2-oxo-3-phenylpropanoate

methyl 2-oxo-3-phenylpropanoate (PubChem CID 562359) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl 2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-oxo-3-phenylpropanoate
PubChem CID562359
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Namemethyl 2-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=O)Cc1ccccc1
InChIInChI=1S/C10H10O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyKAOSFPBSWNREAY-UHFFFAOYSA-N
XLogP0.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-phenylpropanoate?
The IUPAC name of methyl 2-oxo-3-phenylpropanoate (CID 562359) is methyl 2-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2-oxo-3-phenylpropanoate is COC(=O)C(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-oxo-3-phenylpropanoate?
The InChIKey is KAOSFPBSWNREAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-oxo-3-phenylpropanoate?
methyl 2-oxo-3-phenylpropanoate has a molecular weight of 178.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-phenylpropanoate is sourced from PubChem (CID 562359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).