ethyl 2,4-dioxo-5-phenylpentanoate

C13H14O4 — CID 11085699

IUPACethyl 2,4-dioxo-5-phenylpentanoate
SMILESCCOC(=O)C(=O)CC(=O)Cc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)12(15)9-11(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyNTPRXBZLNRHUHW-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.32
Rot. Bonds6

About ethyl 2,4-dioxo-5-phenylpentanoate

ethyl 2,4-dioxo-5-phenylpentanoate (PubChem CID 11085699) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2,4-dioxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-5-phenylpentanoate
PubChem CID11085699
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 2,4-dioxo-5-phenylpentanoate
SMILESCCOC(=O)C(=O)CC(=O)Cc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)12(15)9-11(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyNTPRXBZLNRHUHW-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate
CID 155753652
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-phenylacetate
CID 7590
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid
CID 159593706
diethyl 2,4,7,9-tetraoxodecanedioate
CID 46708599

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-5-phenylpentanoate?
The IUPAC name of ethyl 2,4-dioxo-5-phenylpentanoate (CID 11085699) is ethyl 2,4-dioxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 2,4-dioxo-5-phenylpentanoate?
The canonical SMILES for ethyl 2,4-dioxo-5-phenylpentanoate is CCOC(=O)C(=O)CC(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2,4-dioxo-5-phenylpentanoate?
The InChIKey is NTPRXBZLNRHUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-17-13(16)12(15)9-11(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2,4-dioxo-5-phenylpentanoate?
ethyl 2,4-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 2,4-dioxo-5-phenylpentanoate is sourced from PubChem (CID 11085699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).