ethyl 4-oxo-5-phenylpentanoate

C13H16O3 — CID 568213

IUPACethyl 4-oxo-5-phenylpentanoate
SMILESCCOC(=O)CCC(=O)Cc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-16-13(15)9-8-12(14)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyORGPSJHOOQCAES-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.14
Rot. Bonds6

About ethyl 4-oxo-5-phenylpentanoate

ethyl 4-oxo-5-phenylpentanoate (PubChem CID 568213) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 4-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-phenylpentanoate
PubChem CID568213
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 4-oxo-5-phenylpentanoate
SMILESCCOC(=O)CCC(=O)Cc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-16-13(15)9-8-12(14)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyORGPSJHOOQCAES-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 4-oxo-5-phenylpentanoate (CID 568213) is ethyl 4-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 4-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 4-oxo-5-phenylpentanoate is CCOC(=O)CCC(=O)Cc1ccccc1.
What is the InChIKey of ethyl 4-oxo-5-phenylpentanoate?
The InChIKey is ORGPSJHOOQCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-16-13(15)9-8-12(14)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 4-oxo-5-phenylpentanoate?
ethyl 4-oxo-5-phenylpentanoate has a molecular weight of 220.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-phenylpentanoate is sourced from PubChem (CID 568213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).