3-(5-methylhexyl)benzimidazole-5-carboxylic acid

C15H20N2O2 — CID 82790413

IUPAC3-(5-methylhexyl)benzimidazole-5-carboxylic acid
SMILESCC(C)CCCCn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H20N2O2/c1-11(2)5-3-4-8-17-10-16-13-7-6-12(15(18)19)9-14(13)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyJKCADQMOJFQJJH-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.56
Rot. Bonds6

About 3-(5-methylhexyl)benzimidazole-5-carboxylic acid

3-(5-methylhexyl)benzimidazole-5-carboxylic acid (PubChem CID 82790413) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(5-methylhexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-methylhexyl)benzimidazole-5-carboxylic acid
PubChem CID82790413
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(5-methylhexyl)benzimidazole-5-carboxylic acid
SMILESCC(C)CCCCn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H20N2O2/c1-11(2)5-3-4-8-17-10-16-13-7-6-12(15(18)19)9-14(13)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyJKCADQMOJFQJJH-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
CID 113494199
3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 82770270
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82790494
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 82791170
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
CID 107817484
1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
CID 61472679
3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid
CID 82769086
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(5-methylhexyl)benzimidazole-5-carboxylic acid (CID 82790413) is 3-(5-methylhexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-methylhexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(5-methylhexyl)benzimidazole-5-carboxylic acid is CC(C)CCCCn1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(5-methylhexyl)benzimidazole-5-carboxylic acid?
The InChIKey is JKCADQMOJFQJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(2)5-3-4-8-17-10-16-13-7-6-12(15(18)19)9-14(13)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 3-(5-methylhexyl)benzimidazole-5-carboxylic acid?
3-(5-methylhexyl)benzimidazole-5-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).