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

C44H78O4 — CID 23399389

IUPAC[2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(COOC(COC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)C3CCCCC3)CC2)CC1
InChIInChI=1S/C44H78O4/c1-3-5-8-12-34-16-22-37(23-17-34)39-26-20-36(21-27-39)32-47-48-43(41-14-10-7-11-15-41)33-46-44(45)42-30-28-40(29-31-42)38-24-18-35(19-25-38)13-9-6-4-2/h34-43H,3-33H2,1-2H3
InChIKeyREBOIJMXICPLDD-UHFFFAOYSA-N
MW671.10 g/mol
LogP12.81
Rot. Bonds18

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

[2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23399389) has the molecular formula C44H78O4 and a molecular weight of 671.10 g/mol. Its IUPAC name is [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23399389
Molecular FormulaC44H78O4
Molecular Weight671.10 g/mol
Exact Mass670.59
IUPAC Name[2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(COOC(COC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)C3CCCCC3)CC2)CC1
InChIInChI=1S/C44H78O4/c1-3-5-8-12-34-16-22-37(23-17-34)39-26-20-36(21-27-39)32-47-48-43(41-14-10-7-11-15-41)33-46-44(45)42-30-28-40(29-31-42)38-24-18-35(19-25-38)13-9-6-4-2/h34-43H,3-33H2,1-2H3
InChIKeyREBOIJMXICPLDD-UHFFFAOYSA-N
XLogP12.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.10
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 58609148
2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59307257
[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 54056254
2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 118423320
1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 140780657
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
1-cyclohexyl-4-nonylcyclohexane
CID 56627592

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 23399389) is [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(COOC(COC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)C3CCCCC3)CC2)CC1.
What is the InChIKey of [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is REBOIJMXICPLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O4/c1-3-5-8-12-34-16-22-37(23-17-34)39-26-20-36(21-27-39)32-47-48-43(41-14-10-7-11-15-41)33-46-44(45)42-30-28-40(29-31-42)38-24-18-35(19-25-38)13-9-6-4-2/h34-43H,3-33H2,1-2H3.
What are the key properties of [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 671.10 g/mol, XLogP of 12.81, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23399389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).