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

C25H44O2 — CID 550127

IUPAC(4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C25H44O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h19-24H,3-18H2,1-2H3
InChIKeyITVBZSWXRMMPFS-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.30
Rot. Bonds7

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

(4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 550127) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID550127
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name(4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C25H44O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h19-24H,3-18H2,1-2H3
InChIKeyITVBZSWXRMMPFS-UHFFFAOYSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.30
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-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 550127) is (4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ITVBZSWXRMMPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h19-24H,3-18H2,1-2H3.
What are the key properties of (4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 376.63 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 550127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).