4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid

C20H37NO2 — CID 56977310

IUPAC4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCNC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H37NO2/c1-3-5-15-21-18-11-13-20(14-12-18,19(22)23)17-9-7-16(6-4-2)8-10-17/h16-18,21H,3-15H2,1-2H3,(H,22,23)
InChIKeyRYKRIXRLJRNTET-UHFFFAOYSA-N
MW323.52 g/mol
LogP5.00
Rot. Bonds8

About 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid

4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 56977310) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID56977310
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCNC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H37NO2/c1-3-5-15-21-18-11-13-20(14-12-18,19(22)23)17-9-7-16(6-4-2)8-10-17/h16-18,21H,3-15H2,1-2H3,(H,22,23)
InChIKeyRYKRIXRLJRNTET-UHFFFAOYSA-N
XLogP5.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
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-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid (CID 56977310) is 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCNC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is RYKRIXRLJRNTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO2/c1-3-5-15-21-18-11-13-20(14-12-18,19(22)23)17-9-7-16(6-4-2)8-10-17/h16-18,21H,3-15H2,1-2H3,(H,22,23).
What are the key properties of 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 323.52 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56977310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).