ethyl 2-benzoyl-5-oxohexanoate

C15H18O4 — CID 10999860

IUPACethyl 2-benzoyl-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-3-19-15(18)13(10-9-11(2)16)14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyGCEZQTLQFNUUGF-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.42
Rot. Bonds7

About ethyl 2-benzoyl-5-oxohexanoate

ethyl 2-benzoyl-5-oxohexanoate (PubChem CID 10999860) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-benzoyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-5-oxohexanoate
PubChem CID10999860
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-benzoyl-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-3-19-15(18)13(10-9-11(2)16)14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyGCEZQTLQFNUUGF-UHFFFAOYSA-N
XLogP2.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.42
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 benzoylacetate
CID 7170
Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
2,4-Dioxo-4-phenyl-butyric acid ethyl ester
CID 226503
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl 2-benzoylprop-2-enoate
CID 11106461
Pibecarb
CID 71114
Ethyl acetylphenylacetate
CID 95389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-5-oxohexanoate?
The IUPAC name of ethyl 2-benzoyl-5-oxohexanoate (CID 10999860) is ethyl 2-benzoyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2-benzoyl-5-oxohexanoate?
The canonical SMILES for ethyl 2-benzoyl-5-oxohexanoate is CCOC(=O)C(CCC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-5-oxohexanoate?
The InChIKey is GCEZQTLQFNUUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-19-15(18)13(10-9-11(2)16)14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-benzoyl-5-oxohexanoate?
ethyl 2-benzoyl-5-oxohexanoate has a molecular weight of 262.31 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-5-oxohexanoate is sourced from PubChem (CID 10999860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).