4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid

C17H31NO2 — CID 12809532

IUPAC4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCN(C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C17H31NO2/c1-2-3-4-5-14-10-12-18(13-11-14)16-8-6-15(7-9-16)17(19)20/h14-16H,2-13H2,1H3,(H,19,20)
InChIKeyGYRSENQAFUCIEN-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.92
Rot. Bonds6

About 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid

4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 12809532) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID12809532
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCN(C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C17H31NO2/c1-2-3-4-5-14-10-12-18(13-11-14)16-8-6-15(7-9-16)17(19)20/h14-16H,2-13H2,1H3,(H,19,20)
InChIKeyGYRSENQAFUCIEN-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid (CID 12809532) is 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid is CCCCCC1CCN(C2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is GYRSENQAFUCIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-2-3-4-5-14-10-12-18(13-11-14)16-8-6-15(7-9-16)17(19)20/h14-16H,2-13H2,1H3,(H,19,20).
What are the key properties of 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid?
4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 281.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 12809532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).