methyl 3-oxo-2-phenylbutanoate

C11H12O3 — CID 13096216

IUPACmethyl 3-oxo-2-phenylbutanoate
SMILESCOC(=O)C(C(C)=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyCYSACHQWYQYLIG-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.53
Rot. Bonds3

About methyl 3-oxo-2-phenylbutanoate

methyl 3-oxo-2-phenylbutanoate (PubChem CID 13096216) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 3-oxo-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-phenylbutanoate
PubChem CID13096216
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 3-oxo-2-phenylbutanoate
SMILESCOC(=O)C(C(C)=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyCYSACHQWYQYLIG-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-phenylbutanoate?
The IUPAC name of methyl 3-oxo-2-phenylbutanoate (CID 13096216) is methyl 3-oxo-2-phenylbutanoate.
What is the SMILES notation for methyl 3-oxo-2-phenylbutanoate?
The canonical SMILES for methyl 3-oxo-2-phenylbutanoate is COC(=O)C(C(C)=O)c1ccccc1.
What is the InChIKey of methyl 3-oxo-2-phenylbutanoate?
The InChIKey is CYSACHQWYQYLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(12)10(11(13)14-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3.
What are the key properties of methyl 3-oxo-2-phenylbutanoate?
methyl 3-oxo-2-phenylbutanoate has a molecular weight of 192.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-phenylbutanoate is sourced from PubChem (CID 13096216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).