ethyl 3-fluoro-2-oxo-3-phenylpentanoate

C13H15FO3 — CID 134916631

IUPACethyl 3-fluoro-2-oxo-3-phenylpentanoate
SMILESCCOC(=O)C(=O)C(F)(CC)c1ccccc1
InChIInChI=1S/C13H15FO3/c1-3-13(14,10-8-6-5-7-9-10)11(15)12(16)17-4-2/h5-9H,3-4H2,1-2H3
InChIKeyPXQGFFHFZGYEGD-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.39
Rot. Bonds5

About ethyl 3-fluoro-2-oxo-3-phenylpentanoate

ethyl 3-fluoro-2-oxo-3-phenylpentanoate (PubChem CID 134916631) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 3-fluoro-2-oxo-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-oxo-3-phenylpentanoate
PubChem CID134916631
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl 3-fluoro-2-oxo-3-phenylpentanoate
SMILESCCOC(=O)C(=O)C(F)(CC)c1ccccc1
InChIInChI=1S/C13H15FO3/c1-3-13(14,10-8-6-5-7-9-10)11(15)12(16)17-4-2/h5-9H,3-4H2,1-2H3
InChIKeyPXQGFFHFZGYEGD-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Phenylpyruvic acid
CID 997
Methyl phenylacetate
CID 7559
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Methyl 4-Phenylbutyrate
CID 281254

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-oxo-3-phenylpentanoate?
The IUPAC name of ethyl 3-fluoro-2-oxo-3-phenylpentanoate (CID 134916631) is ethyl 3-fluoro-2-oxo-3-phenylpentanoate.
What is the SMILES notation for ethyl 3-fluoro-2-oxo-3-phenylpentanoate?
The canonical SMILES for ethyl 3-fluoro-2-oxo-3-phenylpentanoate is CCOC(=O)C(=O)C(F)(CC)c1ccccc1.
What is the InChIKey of ethyl 3-fluoro-2-oxo-3-phenylpentanoate?
The InChIKey is PXQGFFHFZGYEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-3-13(14,10-8-6-5-7-9-10)11(15)12(16)17-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 3-fluoro-2-oxo-3-phenylpentanoate?
ethyl 3-fluoro-2-oxo-3-phenylpentanoate has a molecular weight of 238.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-oxo-3-phenylpentanoate is sourced from PubChem (CID 134916631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).