4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid

C16H26N2O2 — CID 63073387

IUPAC4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C1CCC(C(=O)O)C(n2ccnc2C)C1
InChIInChI=1S/C16H26N2O2/c1-5-16(3,4)12-6-7-13(15(19)20)14(10-12)18-9-8-17-11(18)2/h8-9,12-14H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyNVYWTPZVIYISEJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.67
Rot. Bonds4

About 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid

4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 63073387) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID63073387
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C1CCC(C(=O)O)C(n2ccnc2C)C1
InChIInChI=1S/C16H26N2O2/c1-5-16(3,4)12-6-7-13(15(19)20)14(10-12)18-9-8-17-11(18)2/h8-9,12-14H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyNVYWTPZVIYISEJ-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid (CID 63073387) is 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid is CCC(C)(C)C1CCC(C(=O)O)C(n2ccnc2C)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is NVYWTPZVIYISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-16(3,4)12-6-7-13(15(19)20)14(10-12)18-9-8-17-11(18)2/h8-9,12-14H,5-7,10H2,1-4H3,(H,19,20).
What are the key properties of 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid?
4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63073387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).