1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane

C33H56O3 — CID 59498857

About 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane

1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane (PubChem CID 59498857) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane.

Molecular Properties

• Compound Name: 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
• PubChem CID: 59498857
• Molecular Formula: C33H56O3
• Molecular Weight: 500.81 g/mol
• Exact Mass: 500.42
• IUPAC Name: 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
• SMILES: C=CCCOOCC1CCC(COC2CCC(C3CCC(C=CC4CCC(C)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C33H56O3/c1-3-4-23-35-36-25-30-13-11-29(12-14-30)24-34-33-21-19-32(20-22-33)31-17-15-28(16-18-31)10-9-27-7-5-26(2)6-8-27/h3,9-10,26-33H,1,4-8,11-25H2,2H3
• InChIKey: JQCWEZXFHBNYDO-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?

The IUPAC name of 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane (CID 59498857) is 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane.

What is the SMILES notation for 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?

The canonical SMILES for 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane is C=CCCOOCC1CCC(COC2CCC(C3CCC(C=CC4CCC(C)CC4)CC3)CC2)CC1.

What is the InChIKey of 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?

The InChIKey is JQCWEZXFHBNYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O3/c1-3-4-23-35-36-25-30-13-11-29(12-14-30)24-34-33-21-19-32(20-22-33)31-17-15-28(16-18-31)10-9-27-7-5-26(2)6-8-27/h3,9-10,26-33H,1,4-8,11-25H2,2H3.

What are the key properties of 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?

1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane has a molecular weight of 500.81 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 59498857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).