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

C39H70O4 — CID 59307257

IUPAC2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(COOC(C)COC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C39H70O4/c1-4-6-8-10-31-12-18-34(19-13-31)36-22-16-33(17-23-36)29-42-43-30(3)28-41-39(40)38-26-24-37(25-27-38)35-20-14-32(15-21-35)11-9-7-5-2/h30-38H,4-29H2,1-3H3
InChIKeyFOVNPGSBONLUMR-UHFFFAOYSA-N
MW602.99 g/mol
LogP11.25
Rot. Bonds17

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

2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 59307257) has the molecular formula C39H70O4 and a molecular weight of 602.99 g/mol. Its IUPAC name is 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID59307257
Molecular FormulaC39H70O4
Molecular Weight602.99 g/mol
Exact Mass602.53
IUPAC Name2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(COOC(C)COC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C39H70O4/c1-4-6-8-10-31-12-18-34(19-13-31)36-22-16-33(17-23-36)29-42-43-30(3)28-41-39(40)38-26-24-37(25-27-38)35-20-14-32(15-21-35)11-9-7-5-2/h30-38H,4-29H2,1-3H3
InChIKeyFOVNPGSBONLUMR-UHFFFAOYSA-N
XLogP11.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 511.25
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-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 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
[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 54056254
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 140780657
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
2-[cyclohexyl-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]amino]ethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 118423320
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
[2-cyclohexyl-2-[[4-(4-methylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 58609148
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate
CID 23334914

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 59307257) is 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(COOC(C)COC(=O)C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1.
What is the InChIKey of 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is FOVNPGSBONLUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O4/c1-4-6-8-10-31-12-18-34(19-13-31)36-22-16-33(17-23-36)29-42-43-30(3)28-41-39(40)38-26-24-37(25-27-38)35-20-14-32(15-21-35)11-9-7-5-2/h30-38H,4-29H2,1-3H3.
What are the key properties of 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 602.99 g/mol, XLogP of 11.25, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59307257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).