ethyl 2-benzoyl-4-oxopentanoate

C14H16O4 — CID 14689358

IUPACethyl 2-benzoyl-4-oxopentanoate
SMILESCCOC(=O)C(CC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C14H16O4/c1-3-18-14(17)12(9-10(2)15)13(16)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyLHYKQSVMWFDSNL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.03
Rot. Bonds6

About ethyl 2-benzoyl-4-oxopentanoate

ethyl 2-benzoyl-4-oxopentanoate (PubChem CID 14689358) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-benzoyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-4-oxopentanoate
PubChem CID14689358
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 2-benzoyl-4-oxopentanoate
SMILESCCOC(=O)C(CC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C14H16O4/c1-3-18-14(17)12(9-10(2)15)13(16)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyLHYKQSVMWFDSNL-UHFFFAOYSA-N
XLogP2.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.03
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

ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
benzyl (2R)-2-benzoyl-4-oxopentanoate
CID 124636455
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
butyl 2-benzoyl-4-oxo-4-phenylbutanoate
CID 101230883
ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate
CID 54590608
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-4-oxopentanoate?
The IUPAC name of ethyl 2-benzoyl-4-oxopentanoate (CID 14689358) is ethyl 2-benzoyl-4-oxopentanoate.
What is the SMILES notation for ethyl 2-benzoyl-4-oxopentanoate?
The canonical SMILES for ethyl 2-benzoyl-4-oxopentanoate is CCOC(=O)C(CC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-4-oxopentanoate?
The InChIKey is LHYKQSVMWFDSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-18-14(17)12(9-10(2)15)13(16)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 2-benzoyl-4-oxopentanoate?
ethyl 2-benzoyl-4-oxopentanoate has a molecular weight of 248.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-4-oxopentanoate is sourced from PubChem (CID 14689358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).