1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate

C71H98O11 — CID 90907759

About 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate

1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate (PubChem CID 90907759) has the molecular formula C71H98O11 and a molecular weight of 1127.55 g/mol. Its IUPAC name is 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate.

Molecular Properties

• Compound Name: 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate
• PubChem CID: 90907759
• Molecular Formula: C71H98O11
• Molecular Weight: 1127.55 g/mol
• Exact Mass: 1126.71
• IUPAC Name: 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate
• SMILES: CO/C=C/C=C/Oc1ccc(OCCCCCCOc2ccc(COOC3CCC(C4CCC(C)CC4)CC3)cc2)cc1.Cc1ccc(C2CCC(OCCCCCCOC(=O)c3ccc(OC(=O)C4CCC(C)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C37H52O6.C34H46O5/c1-30-9-13-32(14-10-30)33-15-19-37(20-16-33)43-42-29-31-11-17-34(18-12-31)39-26-5-3-4-6-27-40-35-21-23-36(24-22-35)41-28-8-7-25-38-2;1-25-7-11-27(12-8-25)28-15-19-31(20-16-28)37-23-5-3-4-6-24-38-33(35)29-17-21-32(22-18-29)39-34(36)30-13-9-26(2)10-14-30/h7-8,11-12,17-18,21-25,28,30,32-33,37H,3-6,9-10,13-16,19-20,26-27,29H2,1-2H3;7-8,11-12,17-18,21-22,26,28,30-31H,3-6,9-10,13-16,19-20,23-24H2,1-2H3/b25-7+,28-8+
• InChIKey: QPEJSHGLTRQJRL-CHXRUNSFSA-N
• XLogP: 17.78
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.55
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate?

The IUPAC name of 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate (CID 90907759) is 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate.

What is the SMILES notation for 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate?

The canonical SMILES for 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate is CO/C=C/C=C/Oc1ccc(OCCCCCCOc2ccc(COOC3CCC(C4CCC(C)CC4)CC3)cc2)cc1.Cc1ccc(C2CCC(OCCCCCCOC(=O)c3ccc(OC(=O)C4CCC(C)CC4)cc3)CC2)cc1.

What is the InChIKey of 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate?

The InChIKey is QPEJSHGLTRQJRL-CHXRUNSFSA-N. The full InChI is InChI=1S/C37H52O6.C34H46O5/c1-30-9-13-32(14-10-30)33-15-19-37(20-16-33)43-42-29-31-11-17-34(18-12-31)39-26-5-3-4-6-27-40-35-21-23-36(24-22-35)41-28-8-7-25-38-2;1-25-7-11-27(12-8-25)28-15-19-31(20-16-28)37-23-5-3-4-6-24-38-33(35)29-17-21-32(22-18-29)39-34(36)30-13-9-26(2)10-14-30/h7-8,11-12,17-18,21-25,28,30,32-33,37H,3-6,9-10,13-16,19-20,26-27,29H2,1-2H3;7-8,11-12,17-18,21-22,26,28,30-31H,3-6,9-10,13-16,19-20,23-24H2,1-2H3/b25-7+,28-8+;.

What are the key properties of 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate?

1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate has a molecular weight of 1127.55 g/mol, XLogP of 17.78, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;6-[4-(4-methylphenyl)cyclohexyl]oxyhexyl 4-(4-methylcyclohexanecarbonyl)oxybenzoate is sourced from PubChem (CID 90907759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).