2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C44H79NO4 — CID 118423320

IUPAC2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(COON(CCOC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)C3CCCCC3)CC2)CC1
InChIInChI=1S/C44H79NO4/c1-3-5-8-12-35-16-22-38(23-17-35)40-26-20-37(21-27-40)34-48-49-45(43-14-10-7-11-15-43)32-33-47-44(46)42-30-28-41(29-31-42)39-24-18-36(19-25-39)13-9-6-4-2/h35-43H,3-34H2,1-2H3
InChIKeyLLIDFFFEASDSCV-UHFFFAOYSA-N
MW686.12 g/mol
LogP12.41
Rot. Bonds19

About 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 118423320) has the molecular formula C44H79NO4 and a molecular weight of 686.12 g/mol. Its IUPAC name is 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID118423320
Molecular FormulaC44H79NO4
Molecular Weight686.12 g/mol
Exact Mass685.60
IUPAC Name2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(COON(CCOC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)C3CCCCC3)CC2)CC1
InChIInChI=1S/C44H79NO4/c1-3-5-8-12-35-16-22-38(23-17-35)40-26-20-37(21-27-40)34-48-49-45(43-14-10-7-11-15-43)32-33-47-44(46)42-30-28-41(29-31-42)39-24-18-36(19-25-39)13-9-6-4-2/h35-43H,3-34H2,1-2H3
InChIKeyLLIDFFFEASDSCV-UHFFFAOYSA-N
XLogP12.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.12
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23399389
2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59307257
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 54056254
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
CID 56984803

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 118423320) is 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(COON(CCOC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)C3CCCCC3)CC2)CC1.
What is the InChIKey of 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is LLIDFFFEASDSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO4/c1-3-5-8-12-35-16-22-38(23-17-35)40-26-20-37(21-27-40)34-48-49-45(43-14-10-7-11-15-43)32-33-47-44(46)42-30-28-41(29-31-42)39-24-18-36(19-25-39)13-9-6-4-2/h35-43H,3-34H2,1-2H3.
What are the key properties of 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 686.12 g/mol, XLogP of 12.41, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118423320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).