4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid

C17H25NO2 — CID 81020670

IUPAC4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CC(C(C)(C)C)CCC2C(=O)O)cn1
InChIInChI=1S/C17H25NO2/c1-11-5-6-12(10-18-11)15-9-13(17(2,3)4)7-8-14(15)16(19)20/h5-6,10,13-15H,7-9H2,1-4H3,(H,19,20)
InChIKeySJQHLHDECJWOES-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.02
Rot. Bonds2

About 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid (PubChem CID 81020670) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
PubChem CID81020670
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CC(C(C)(C)C)CCC2C(=O)O)cn1
InChIInChI=1S/C17H25NO2/c1-11-5-6-12(10-18-11)15-9-13(17(2,3)4)7-8-14(15)16(19)20/h5-6,10,13-15H,7-9H2,1-4H3,(H,19,20)
InChIKeySJQHLHDECJWOES-UHFFFAOYSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid (CID 81020670) is 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid is Cc1ccc(C2CC(C(C)(C)C)CCC2C(=O)O)cn1.
What is the InChIKey of 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid?
The InChIKey is SJQHLHDECJWOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-5-6-12(10-18-11)15-9-13(17(2,3)4)7-8-14(15)16(19)20/h5-6,10,13-15H,7-9H2,1-4H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).