4-(2-chlorobutyl)benzoic acid

C11H13ClO2 — CID 82161732

IUPAC4-(2-chlorobutyl)benzoic acid
SMILESCCC(Cl)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13ClO2/c1-2-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKeyJDLTWCOYERIVHW-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.94
Rot. Bonds4

About 4-(2-chlorobutyl)benzoic acid

4-(2-chlorobutyl)benzoic acid (PubChem CID 82161732) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-(2-chlorobutyl)benzoic acid.

Molecular Properties

Compound Name4-(2-chlorobutyl)benzoic acid
PubChem CID82161732
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name4-(2-chlorobutyl)benzoic acid
SMILESCCC(Cl)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13ClO2/c1-2-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKeyJDLTWCOYERIVHW-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-2-dimethylsilylethyl)benzoic acid
CID 174617054
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
1-bromo-4-(2-chlorobutyl)benzene
CID 18417634
ethane;4-propylbenzoic acid
CID 91047964
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
4-(3-methyl-2-sulfobutyl)benzoic acid
CID 151392441
4-ethylbenzoic acid;formaldehyde
CID 155718391
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobutyl)benzoic acid?
The IUPAC name of 4-(2-chlorobutyl)benzoic acid (CID 82161732) is 4-(2-chlorobutyl)benzoic acid.
What is the SMILES notation for 4-(2-chlorobutyl)benzoic acid?
The canonical SMILES for 4-(2-chlorobutyl)benzoic acid is CCC(Cl)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-chlorobutyl)benzoic acid?
The InChIKey is JDLTWCOYERIVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-2-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14).
What are the key properties of 4-(2-chlorobutyl)benzoic acid?
4-(2-chlorobutyl)benzoic acid has a molecular weight of 212.68 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobutyl)benzoic acid is sourced from PubChem (CID 82161732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).