2-(4-chlorobenzoyl)hexanoic acid

C13H15ClO3 — CID 67831538

IUPAC2-(4-chlorobenzoyl)hexanoic acid
SMILESCCCCC(C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO3/c1-2-3-4-11(13(16)17)12(15)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,16,17)
InChIKeyLEIZNUQIIKUJEW-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.41
Rot. Bonds6

About 2-(4-chlorobenzoyl)hexanoic acid

2-(4-chlorobenzoyl)hexanoic acid (PubChem CID 67831538) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)hexanoic acid.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)hexanoic acid
PubChem CID67831538
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name2-(4-chlorobenzoyl)hexanoic acid
SMILESCCCCC(C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO3/c1-2-3-4-11(13(16)17)12(15)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,16,17)
InChIKeyLEIZNUQIIKUJEW-UHFFFAOYSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.41
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

1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
CID 172726729
2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one
CID 64639339
1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one
CID 86245212
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
CID 120614077
(2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone
CID 94469742
1-(4-chlorophenyl)-2-[methyl(pentyl)amino]propan-1-one
CID 43796020
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
CID 142717062
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)hexanoic acid?
The IUPAC name of 2-(4-chlorobenzoyl)hexanoic acid (CID 67831538) is 2-(4-chlorobenzoyl)hexanoic acid.
What is the SMILES notation for 2-(4-chlorobenzoyl)hexanoic acid?
The canonical SMILES for 2-(4-chlorobenzoyl)hexanoic acid is CCCCC(C(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)hexanoic acid?
The InChIKey is LEIZNUQIIKUJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-2-3-4-11(13(16)17)12(15)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-(4-chlorobenzoyl)hexanoic acid?
2-(4-chlorobenzoyl)hexanoic acid has a molecular weight of 254.71 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)hexanoic acid is sourced from PubChem (CID 67831538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).