(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate

C26H45NO2 — CID 19819351

IUPAC(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(OC(=O)C2CCC(C#N)(CCCCCC)CC2)CC1
InChIInChI=1S/C26H45NO2/c1-3-5-7-9-11-22-12-14-24(15-13-22)29-25(28)23-16-19-26(21-27,20-17-23)18-10-8-6-4-2/h22-24H,3-20H2,1-2H3
InChIKeyJYQCQSKNJXRVBR-UHFFFAOYSA-N
MW403.65 g/mol
LogP7.73
Rot. Bonds12

About (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate

(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate (PubChem CID 19819351) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
PubChem CID19819351
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Name(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(OC(=O)C2CCC(C#N)(CCCCCC)CC2)CC1
InChIInChI=1S/C26H45NO2/c1-3-5-7-9-11-22-12-14-24(15-13-22)29-25(28)23-16-19-26(21-27,20-17-23)18-10-8-6-4-2/h22-24H,3-20H2,1-2H3
InChIKeyJYQCQSKNJXRVBR-UHFFFAOYSA-N
XLogP7.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-cyano-4-pentylcyclohexyl) 4-propylcyclohexane-1-carboxylate
CID 54284529
(4-cyano-4-propylcyclohexyl) 4-propylcyclohexane-1-carboxylate
CID 54216217
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
4-[(4-butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732

Frequently Asked Questions

What is the IUPAC name of (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate?
The IUPAC name of (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate (CID 19819351) is (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(OC(=O)C2CCC(C#N)(CCCCCC)CC2)CC1.
What is the InChIKey of (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate?
The InChIKey is JYQCQSKNJXRVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO2/c1-3-5-7-9-11-22-12-14-24(15-13-22)29-25(28)23-16-19-26(21-27,20-17-23)18-10-8-6-4-2/h22-24H,3-20H2,1-2H3.
What are the key properties of (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate?
(4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate has a molecular weight of 403.65 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylcyclohexyl) 4-cyano-4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 19819351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).