ethyl 2,3-dioxo-5-phenylpentanoate

C13H14O4 — CID 125467281

IUPACethyl 2,3-dioxo-5-phenylpentanoate
SMILESCCOC(=O)C(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)12(15)11(14)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyVZFOETHJOPBPSE-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.32
Rot. Bonds6

About ethyl 2,3-dioxo-5-phenylpentanoate

ethyl 2,3-dioxo-5-phenylpentanoate (PubChem CID 125467281) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2,3-dioxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2,3-dioxo-5-phenylpentanoate
PubChem CID125467281
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 2,3-dioxo-5-phenylpentanoate
SMILESCCOC(=O)C(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)12(15)11(14)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyVZFOETHJOPBPSE-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
ethyl 2-imino-4-phenylbutanoate
CID 89001230
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
ethyl 3-phenylpropanoate;propanal
CID 90891703
(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dioxo-5-phenylpentanoate?
The IUPAC name of ethyl 2,3-dioxo-5-phenylpentanoate (CID 125467281) is ethyl 2,3-dioxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 2,3-dioxo-5-phenylpentanoate?
The canonical SMILES for ethyl 2,3-dioxo-5-phenylpentanoate is CCOC(=O)C(=O)C(=O)CCc1ccccc1.
What is the InChIKey of ethyl 2,3-dioxo-5-phenylpentanoate?
The InChIKey is VZFOETHJOPBPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-17-13(16)12(15)11(14)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2,3-dioxo-5-phenylpentanoate?
ethyl 2,3-dioxo-5-phenylpentanoate has a molecular weight of 234.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dioxo-5-phenylpentanoate is sourced from PubChem (CID 125467281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).