(2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate

C31H53NO2 — CID 150682012

IUPAC(2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCC1(OC(=O)C2CCC(C3CCC(CCCCCC)CC3)CC2)C=CC=CN1
InChIInChI=1S/C31H53NO2/c1-3-5-7-9-11-23-31(24-12-13-25-32-31)34-30(33)29-21-19-28(20-22-29)27-17-15-26(16-18-27)14-10-8-6-4-2/h12-13,24-29,32H,3-11,14-23H2,1-2H3
InChIKeyJIBODIJGBAYNKN-UHFFFAOYSA-N
MW471.77 g/mol
LogP8.84
Rot. Bonds14

About (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate

(2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 150682012) has the molecular formula C31H53NO2 and a molecular weight of 471.77 g/mol. Its IUPAC name is (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID150682012
Molecular FormulaC31H53NO2
Molecular Weight471.77 g/mol
Exact Mass471.41
IUPAC Name(2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCC1(OC(=O)C2CCC(C3CCC(CCCCCC)CC3)CC2)C=CC=CN1
InChIInChI=1S/C31H53NO2/c1-3-5-7-9-11-23-31(24-12-13-25-32-31)34-30(33)29-21-19-28(20-22-29)27-17-15-26(16-18-27)14-10-8-6-4-2/h12-13,24-29,32H,3-11,14-23H2,1-2H3
InChIKeyJIBODIJGBAYNKN-UHFFFAOYSA-N
XLogP8.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 54056254
(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
CID 56984803
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59307257
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate (CID 150682012) is (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCC1(OC(=O)C2CCC(C3CCC(CCCCCC)CC3)CC2)C=CC=CN1.
What is the InChIKey of (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is JIBODIJGBAYNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO2/c1-3-5-7-9-11-23-31(24-12-13-25-32-31)34-30(33)29-21-19-28(20-22-29)27-17-15-26(16-18-27)14-10-8-6-4-2/h12-13,24-29,32H,3-11,14-23H2,1-2H3.
What are the key properties of (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
(2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 471.77 g/mol, XLogP of 8.84, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 150682012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).