1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid

C16H22N2O3 — CID 106352524

IUPAC1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1C(CCO)C(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-10-17-12-9-11(15(20)21)5-6-13(12)18(10)14(7-8-19)16(2,3)4/h5-6,9,14,19H,7-8H2,1-4H3,(H,20,21)
InChIKeyGNLFZWPWNZRMFL-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.01
Rot. Bonds4

About 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid

1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 106352524) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid
PubChem CID106352524
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1C(CCO)C(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-10-17-12-9-11(15(20)21)5-6-13(12)18(10)14(7-8-19)16(2,3)4/h5-6,9,14,19H,7-8H2,1-4H3,(H,20,21)
InChIKeyGNLFZWPWNZRMFL-UHFFFAOYSA-N
XLogP3.01
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
1-[2-(2-hydroxyethyl)pentyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106116846
2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
CID 63549544
1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 83187971
2-ethyl-1-(4-hydroxy-1-methoxybutan-2-yl)benzimidazole-5-carboxylic acid
CID 106162400
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 66107156
2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid
CID 83967706
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
2-ethyl-1-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 66107371
2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
2-methyl-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 79361798

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid (CID 106352524) is 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)ccc2n1C(CCO)C(C)(C)C.
What is the InChIKey of 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is GNLFZWPWNZRMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-17-12-9-11(15(20)21)5-6-13(12)18(10)14(7-8-19)16(2,3)4/h5-6,9,14,19H,7-8H2,1-4H3,(H,20,21).
What are the key properties of 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid?
1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 106352524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).