(4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

C26H46O2 — CID 557581

IUPAC(4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)OC3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C26H46O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h20-25H,3-19H2,1-2H3
InChIKeyOXTIAPDLMJSXLF-UHFFFAOYSA-N
MW390.65 g/mol
LogP7.69
Rot. Bonds8

About (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

(4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 557581) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID557581
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name(4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)OC3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C26H46O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h20-25H,3-19H2,1-2H3
InChIKeyOXTIAPDLMJSXLF-UHFFFAOYSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (CID 557581) is (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(C2CCC(C(=O)OC3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is OXTIAPDLMJSXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h20-25H,3-19H2,1-2H3.
What are the key properties of (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 390.65 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 557581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).