4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid

C18H27NO2 — CID 79422460

IUPAC4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(Cc2cccc(C)n2)(C(=O)O)CC1
InChIInChI=1S/C18H27NO2/c1-3-4-7-15-9-11-18(12-10-15,17(20)21)13-16-8-5-6-14(2)19-16/h5-6,8,15H,3-4,7,9-13H2,1-2H3,(H,20,21)
InChIKeyDJWQVOGUPXVRNR-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.38
Rot. Bonds6

About 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid

4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79422460) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID79422460
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(Cc2cccc(C)n2)(C(=O)O)CC1
InChIInChI=1S/C18H27NO2/c1-3-4-7-15-9-11-18(12-10-15,17(20)21)13-16-8-5-6-14(2)19-16/h5-6,8,15H,3-4,7,9-13H2,1-2H3,(H,20,21)
InChIKeyDJWQVOGUPXVRNR-UHFFFAOYSA-N
XLogP4.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid (CID 79422460) is 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid is CCCCC1CCC(Cc2cccc(C)n2)(C(=O)O)CC1.
What is the InChIKey of 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DJWQVOGUPXVRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-7-15-9-11-18(12-10-15,17(20)21)13-16-8-5-6-14(2)19-16/h5-6,8,15H,3-4,7,9-13H2,1-2H3,(H,20,21).
What are the key properties of 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid?
4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79422460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).