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

C27H48O2 — CID 544494

IUPAC(4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C27H48O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h21-26H,3-20H2,1-2H3
InChIKeyPRTUNEBYYBLURD-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.08
Rot. Bonds9

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

(4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 544494) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID544494
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name(4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C27H48O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h21-26H,3-20H2,1-2H3
InChIKeyPRTUNEBYYBLURD-UHFFFAOYSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.08
H-Bond Donors ≤ 50
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-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 544494) is (4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is PRTUNEBYYBLURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h21-26H,3-20H2,1-2H3.
What are the key properties of (4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
(4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 404.68 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 544494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).