ethyl 3,5-dioxo-5-phenylpentanoate

C13H14O4 — CID 14099759

IUPACethyl 3,5-dioxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)9-11(14)8-12(15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyJHCGIFHFABXVNQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.78
Rot. Bonds6

About ethyl 3,5-dioxo-5-phenylpentanoate

ethyl 3,5-dioxo-5-phenylpentanoate (PubChem CID 14099759) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 3,5-dioxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3,5-dioxo-5-phenylpentanoate
PubChem CID14099759
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 3,5-dioxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)9-11(14)8-12(15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyJHCGIFHFABXVNQ-UHFFFAOYSA-N
XLogP1.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.78
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

CID 6332799
CID 6332799
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
benzamide;3-ethoxy-3-oxopropanoic acid
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ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
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ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
CID 176980542
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dioxo-5-phenylpentanoate?
The IUPAC name of ethyl 3,5-dioxo-5-phenylpentanoate (CID 14099759) is ethyl 3,5-dioxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 3,5-dioxo-5-phenylpentanoate?
The canonical SMILES for ethyl 3,5-dioxo-5-phenylpentanoate is CCOC(=O)CC(=O)CC(=O)c1ccccc1.
What is the InChIKey of ethyl 3,5-dioxo-5-phenylpentanoate?
The InChIKey is JHCGIFHFABXVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-17-13(16)9-11(14)8-12(15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 3,5-dioxo-5-phenylpentanoate?
ethyl 3,5-dioxo-5-phenylpentanoate has a molecular weight of 234.25 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dioxo-5-phenylpentanoate is sourced from PubChem (CID 14099759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).