2-cyclopentyl-3-oxo-3-phenylpropanoic acid

C14H16O3 — CID 174799211

IUPAC2-cyclopentyl-3-oxo-3-phenylpropanoic acid
SMILESO=C(O)C(C(=O)c1ccccc1)C1CCCC1
InChIInChI=1S/C14H16O3/c15-13(11-8-2-1-3-9-11)12(14(16)17)10-6-4-5-7-10/h1-3,8-10,12H,4-7H2,(H,16,17)
InChIKeyAJPSGBDDDLABCC-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.76
Rot. Bonds4

About 2-cyclopentyl-3-oxo-3-phenylpropanoic acid

2-cyclopentyl-3-oxo-3-phenylpropanoic acid (PubChem CID 174799211) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-cyclopentyl-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-cyclopentyl-3-oxo-3-phenylpropanoic acid
PubChem CID174799211
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-cyclopentyl-3-oxo-3-phenylpropanoic acid
SMILESO=C(O)C(C(=O)c1ccccc1)C1CCCC1
InChIInChI=1S/C14H16O3/c15-13(11-8-2-1-3-9-11)12(14(16)17)10-6-4-5-7-10/h1-3,8-10,12H,4-7H2,(H,16,17)
InChIKeyAJPSGBDDDLABCC-UHFFFAOYSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
2-amino-2-cyclobutyl-1-phenylethanone
CID 54531092
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515
2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid
CID 70384716
2-bromo-3-cyclopentyl-1-phenylpropan-1-one
CID 11808108
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
diphenyl 2-cyclopentylpropanedioate
CID 102478722
2-[(1S,2R)-2-hydroxycyclohexyl]-1-phenylpropan-1-one
CID 101241233
cyclohexyl(phenyl)methanone;2-hydroxy-1,2-diphenylethanone
CID 175464562
2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
CID 118908365
(3S)-3-[(2S)-1-oxo-1-phenylpropan-2-yl]cyclohexan-1-one
CID 10353801
2-benzoylcyclotridecan-1-one
CID 101422484

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-cyclopentyl-3-oxo-3-phenylpropanoic acid (CID 174799211) is 2-cyclopentyl-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-cyclopentyl-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-cyclopentyl-3-oxo-3-phenylpropanoic acid is O=C(O)C(C(=O)c1ccccc1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-3-oxo-3-phenylpropanoic acid?
The InChIKey is AJPSGBDDDLABCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-13(11-8-2-1-3-9-11)12(14(16)17)10-6-4-5-7-10/h1-3,8-10,12H,4-7H2,(H,16,17).
What are the key properties of 2-cyclopentyl-3-oxo-3-phenylpropanoic acid?
2-cyclopentyl-3-oxo-3-phenylpropanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 174799211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).