2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

C20H25ClO3 — CID 141069728

IUPAC2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(C(=O)O)C1C(=O)CCC1C=Cc1cccc(Cl)c1
InChIInChI=1S/C20H25ClO3/c1-2-3-4-8-17(20(23)24)19-15(11-12-18(19)22)10-9-14-6-5-7-16(21)13-14/h5-7,9-10,13,15,17,19H,2-4,8,11-12H2,1H3,(H,23,24)
InChIKeyCSRGKGPSNYVFOI-UHFFFAOYSA-N
MW348.87 g/mol
LogP5.23
Rot. Bonds8

About 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 141069728) has the molecular formula C20H25ClO3 and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID141069728
Molecular FormulaC20H25ClO3
Molecular Weight348.87 g/mol
Exact Mass348.15
IUPAC Name2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(C(=O)O)C1C(=O)CCC1C=Cc1cccc(Cl)c1
InChIInChI=1S/C20H25ClO3/c1-2-3-4-8-17(20(23)24)19-15(11-12-18(19)22)10-9-14-6-5-7-16(21)13-14/h5-7,9-10,13,15,17,19H,2-4,8,11-12H2,1H3,(H,23,24)
InChIKeyCSRGKGPSNYVFOI-UHFFFAOYSA-N
XLogP5.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Chlorophenyl)propanoic acid
CID 177164
7-(4-Chlorophenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)heptanoic acid
CID 15616467
2-(3-Chlorophenyl)-3-methylbutanoic acid
CID 12873600
rac-(1R,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 11206387
(2S)-2-(3-Chlorophenyl)propanoic acid
CID 11074079
3-(2-Chlorophenyl)-2-methylpropanoic acid
CID 11252613
Butyric acid, 4-(3-chloro-4-cyclohexylphenyl)-
CID 36241
Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-
CID 208659
Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-
CID 208672
3-(3-Chlorophenyl)-2-oxopropanoic acid
CID 10465352
2-(3-Chlorophenyl)propanoic acid
CID 13109535
2-(3-Chlorophenyl)-2-methylpropanoic acid
CID 15582644

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 141069728) is 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is CCCCCC(C(=O)O)C1C(=O)CCC1C=Cc1cccc(Cl)c1.
What is the InChIKey of 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is CSRGKGPSNYVFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO3/c1-2-3-4-8-17(20(23)24)19-15(11-12-18(19)22)10-9-14-6-5-7-16(21)13-14/h5-7,9-10,13,15,17,19H,2-4,8,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 348.87 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chlorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 141069728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).