acetyl 3-oxo-2-phenylbutanoate

C12H12O4 — CID 174449027

IUPACacetyl 3-oxo-2-phenylbutanoate
SMILESCC(=O)OC(=O)C(C(C)=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-8(13)11(12(15)16-9(2)14)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyIXLUSZKWHGBHBU-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.45
Rot. Bonds3

About acetyl 3-oxo-2-phenylbutanoate

acetyl 3-oxo-2-phenylbutanoate (PubChem CID 174449027) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is acetyl 3-oxo-2-phenylbutanoate.

Molecular Properties

Compound Nameacetyl 3-oxo-2-phenylbutanoate
PubChem CID174449027
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Nameacetyl 3-oxo-2-phenylbutanoate
SMILESCC(=O)OC(=O)C(C(C)=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-8(13)11(12(15)16-9(2)14)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyIXLUSZKWHGBHBU-UHFFFAOYSA-N
XLogP1.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

fluoro 3-oxo-2-phenylbutanoate
CID 175606788
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
3-oxo-2-phenylbutanoyl chloride
CID 141413709
acetyl 2-phenyl-3-sulfanylpropanoate
CID 141200129
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
ethyl 3-oxo-2-phenylbutanimidate
CID 24973924
benzhydryl acetate;hydrazine
CID 122610283
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(2S)-2-phenylpropyl] acetate
CID 10261650
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479

Frequently Asked Questions

What is the IUPAC name of acetyl 3-oxo-2-phenylbutanoate?
The IUPAC name of acetyl 3-oxo-2-phenylbutanoate (CID 174449027) is acetyl 3-oxo-2-phenylbutanoate.
What is the SMILES notation for acetyl 3-oxo-2-phenylbutanoate?
The canonical SMILES for acetyl 3-oxo-2-phenylbutanoate is CC(=O)OC(=O)C(C(C)=O)c1ccccc1.
What is the InChIKey of acetyl 3-oxo-2-phenylbutanoate?
The InChIKey is IXLUSZKWHGBHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(13)11(12(15)16-9(2)14)10-6-4-3-5-7-10/h3-7,11H,1-2H3.
What are the key properties of acetyl 3-oxo-2-phenylbutanoate?
acetyl 3-oxo-2-phenylbutanoate has a molecular weight of 220.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-oxo-2-phenylbutanoate is sourced from PubChem (CID 174449027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).