4-butyl-3-chlorobenzoic acid

C11H13ClO2 — CID 90111981

IUPAC4-butyl-3-chlorobenzoic acid
SMILESCCCCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-2-3-4-8-5-6-9(11(13)14)7-10(8)12/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyLKOGVNUDALILHV-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.38
Rot. Bonds4

About 4-butyl-3-chlorobenzoic acid

4-butyl-3-chlorobenzoic acid (PubChem CID 90111981) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-butyl-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-butyl-3-chlorobenzoic acid
PubChem CID90111981
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name4-butyl-3-chlorobenzoic acid
SMILESCCCCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-2-3-4-8-5-6-9(11(13)14)7-10(8)12/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyLKOGVNUDALILHV-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
3,4-didodecylbenzoic acid
CID 71073316
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
3-hydroxy-4-undecylbenzoic acid
CID 101311225
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
2-heptadecylterephthalic acid
CID 19597057
4-chloro-3-ethylbenzoic acid
CID 21412279
3-nitro-4-pentylbenzoic acid
CID 70306199
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid
CID 174322420

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-chlorobenzoic acid?
The IUPAC name of 4-butyl-3-chlorobenzoic acid (CID 90111981) is 4-butyl-3-chlorobenzoic acid.
What is the SMILES notation for 4-butyl-3-chlorobenzoic acid?
The canonical SMILES for 4-butyl-3-chlorobenzoic acid is CCCCc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-butyl-3-chlorobenzoic acid?
The InChIKey is LKOGVNUDALILHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-2-3-4-8-5-6-9(11(13)14)7-10(8)12/h5-7H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-butyl-3-chlorobenzoic acid?
4-butyl-3-chlorobenzoic acid has a molecular weight of 212.68 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-chlorobenzoic acid is sourced from PubChem (CID 90111981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).