4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid

C17H25NO2 — CID 79426310

IUPAC4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(Cc2ccncc2)(C(=O)O)CC1
InChIInChI=1S/C17H25NO2/c1-2-3-4-14-5-9-17(10-6-14,16(19)20)13-15-7-11-18-12-8-15/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,19,20)
InChIKeyKINSECBPTZCTGN-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.08
Rot. Bonds6

About 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid

4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 79426310) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID79426310
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(Cc2ccncc2)(C(=O)O)CC1
InChIInChI=1S/C17H25NO2/c1-2-3-4-14-5-9-17(10-6-14,16(19)20)13-15-7-11-18-12-8-15/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,19,20)
InChIKeyKINSECBPTZCTGN-UHFFFAOYSA-N
XLogP4.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid
CID 63403119
1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65424126
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid
CID 79422460
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
CID 103984143
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914
4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79425457
1-[(3-methoxyphenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425480

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid (CID 79426310) is 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid is CCCCC1CCC(Cc2ccncc2)(C(=O)O)CC1.
What is the InChIKey of 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is KINSECBPTZCTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-3-4-14-5-9-17(10-6-14,16(19)20)13-15-7-11-18-12-8-15/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,19,20).
What are the key properties of 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid?
4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79426310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).