3-(4-chlorobenzoyl)pentanoic acid

C12H13ClO3 — CID 174540259

IUPAC3-(4-chlorobenzoyl)pentanoic acid
SMILESCCC(CC(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-2-8(7-11(14)15)12(16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyKWPWYEVEYIJJDA-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.02
Rot. Bonds5

About 3-(4-chlorobenzoyl)pentanoic acid

3-(4-chlorobenzoyl)pentanoic acid (PubChem CID 174540259) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)pentanoic acid.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)pentanoic acid
PubChem CID174540259
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name3-(4-chlorobenzoyl)pentanoic acid
SMILESCCC(CC(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-2-8(7-11(14)15)12(16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyKWPWYEVEYIJJDA-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 82098965
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
CID 7393173
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
4-amino-3-(4-chlorophenyl)hexanoic acid
CID 66099214
3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82098878
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410
2-ethyl-1-(4-iodophenyl)butan-1-one
CID 43160317

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)pentanoic acid?
The IUPAC name of 3-(4-chlorobenzoyl)pentanoic acid (CID 174540259) is 3-(4-chlorobenzoyl)pentanoic acid.
What is the SMILES notation for 3-(4-chlorobenzoyl)pentanoic acid?
The canonical SMILES for 3-(4-chlorobenzoyl)pentanoic acid is CCC(CC(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorobenzoyl)pentanoic acid?
The InChIKey is KWPWYEVEYIJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-8(7-11(14)15)12(16)9-3-5-10(13)6-4-9/h3-6,8H,2,7H2,1H3,(H,14,15).
What are the key properties of 3-(4-chlorobenzoyl)pentanoic acid?
3-(4-chlorobenzoyl)pentanoic acid has a molecular weight of 240.69 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)pentanoic acid is sourced from PubChem (CID 174540259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).