2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid

C17H24N2O2 — CID 63549544

IUPAC2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCCCCCC(C)n1c(C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-8-12(2)19-13(3)18-15-11-14(17(20)21)9-10-16(15)19/h9-12H,4-8H2,1-3H3,(H,20,21)
InChIKeyJVKNHNISSMZVEE-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.57
Rot. Bonds7

About 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid

2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 63549544) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID63549544
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCCCCCC(C)n1c(C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-8-12(2)19-13(3)18-15-11-14(17(20)21)9-10-16(15)19/h9-12H,4-8H2,1-3H3,(H,20,21)
InChIKeyJVKNHNISSMZVEE-UHFFFAOYSA-N
XLogP4.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid (CID 63549544) is 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid is CCCCCCC(C)n1c(C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is JVKNHNISSMZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-5-6-7-8-12(2)19-13(3)18-15-11-14(17(20)21)9-10-16(15)19/h9-12H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid?
2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 63549544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).