2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid

C13H15ClO4 — CID 21276872

IUPAC2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClO4/c1-3-13(4-2,12(17)18)10-6-5-8(14)7-9(10)11(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyINEFUGVVXAVVMV-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.18
Rot. Bonds5

About 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid

2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid (PubChem CID 21276872) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid
PubChem CID21276872
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClO4/c1-3-13(4-2,12(17)18)10-6-5-8(14)7-9(10)11(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyINEFUGVVXAVVMV-UHFFFAOYSA-N
XLogP3.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid?
The IUPAC name of 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid (CID 21276872) is 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid.
What is the SMILES notation for 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid?
The canonical SMILES for 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid is CCC(CC)(C(=O)O)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid?
The InChIKey is INEFUGVVXAVVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-3-13(4-2,12(17)18)10-6-5-8(14)7-9(10)11(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid?
2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid has a molecular weight of 270.71 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypentan-3-yl)-5-chlorobenzoic acid is sourced from PubChem (CID 21276872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).