(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate

C29H36N2O5 — CID 101257528

About (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate (PubChem CID 101257528) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate
• PubChem CID: 101257528
• Molecular Formula: C29H36N2O5
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.26
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(/N=N/c2ccc(C(=O)OC3CC(C)CCC3C(C)C)cc2)cc1
• InChI: InChI=1S/C29H36N2O5/c1-19(2)26-15-6-21(5)18-27(26)36-29(33)22-7-9-23(10-8-22)30-31-24-11-13-25(14-12-24)34-16-17-35-28(32)20(3)4/h7-14,19,21,26-27H,3,6,15-18H2,1-2,4-5H3/b31-30+
• InChIKey: SCQXOMRBGDQIOY-NVQSTNCTSA-N
• XLogP: 7.22
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate (CID 101257528) is (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate is C=C(C)C(=O)OCCOc1ccc(/N=N/c2ccc(C(=O)OC3CC(C)CCC3C(C)C)cc2)cc1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate?

The InChIKey is SCQXOMRBGDQIOY-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-19(2)26-15-6-21(5)18-27(26)36-29(33)22-7-9-23(10-8-22)30-31-24-11-13-25(14-12-24)34-16-17-35-28(32)20(3)4/h7-14,19,21,26-27H,3,6,15-18H2,1-2,4-5H3/b31-30+.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate?

(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate has a molecular weight of 492.62 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate is sourced from PubChem (CID 101257528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).