4-oxo-3-phenylpentanoate

C11H11O3- — CID 78435368

IUPAC4-oxo-3-phenylpentanoate
SMILESCC(=O)C(CC(=O)[O-])c1ccccc1
InChIInChI=1S/C11H12O3/c1-8(12)10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/p-1
InChIKeyXXFBNFPEZIQQFY-UHFFFAOYSA-M
MW191.21 g/mol
LogP0.50
Rot. Bonds4

About 4-oxo-3-phenylpentanoate

4-oxo-3-phenylpentanoate (PubChem CID 78435368) has the molecular formula C11H11O3- and a molecular weight of 191.21 g/mol. Its IUPAC name is 4-oxo-3-phenylpentanoate.

Molecular Properties

Compound Name4-oxo-3-phenylpentanoate
PubChem CID78435368
Molecular FormulaC11H11O3-
Molecular Weight191.21 g/mol
Exact Mass191.07
IUPAC Name4-oxo-3-phenylpentanoate
SMILESCC(=O)C(CC(=O)[O-])c1ccccc1
InChIInChI=1S/C11H12O3/c1-8(12)10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/p-1
InChIKeyXXFBNFPEZIQQFY-UHFFFAOYSA-M
XLogP0.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(3S)-3-phenylbutanoate
CID 6950118
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
sodium 3-amino-3-phenylpropanoate
CID 67838286
3-phenyl-3-triphenylphosphaniumylpropanoate
CID 11189067
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
(2S,3R)-2-azaniumyl-3-phenylpentanedioate
CID 7086103
(Z)-3-phenylhept-5-en-2-one
CID 5363833
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-methyl-3-phenylpentanoic acid
CID 3249521
4-methyl-2-phenylpentanoate
CID 22376993
4-cyano-3,4-diphenylbutanoate
CID 20501978

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenylpentanoate?
The IUPAC name of 4-oxo-3-phenylpentanoate (CID 78435368) is 4-oxo-3-phenylpentanoate.
What is the SMILES notation for 4-oxo-3-phenylpentanoate?
The canonical SMILES for 4-oxo-3-phenylpentanoate is CC(=O)C(CC(=O)[O-])c1ccccc1.
What is the InChIKey of 4-oxo-3-phenylpentanoate?
The InChIKey is XXFBNFPEZIQQFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O3/c1-8(12)10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-oxo-3-phenylpentanoate?
4-oxo-3-phenylpentanoate has a molecular weight of 191.21 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenylpentanoate is sourced from PubChem (CID 78435368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).