[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate

C42H58O10 — CID 58019592

About [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate

[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate (PubChem CID 58019592) has the molecular formula C42H58O10 and a molecular weight of 722.92 g/mol. Its IUPAC name is [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate.

Molecular Properties

• Compound Name: [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
• PubChem CID: 58019592
• Molecular Formula: C42H58O10
• Molecular Weight: 722.92 g/mol
• Exact Mass: 722.40
• IUPAC Name: [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
• SMILES: C=C(C)C(=O)OCCCCCC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)cc2)CC1
• InChI: InChI=1S/C42H58O10/c1-4-5-6-11-28-47-35-20-16-33(17-21-35)41(45)51-37-24-26-38(27-25-37)52-42(46)34-18-22-36(23-19-34)48-29-12-7-8-13-30-49-39(43)15-10-9-14-31-50-40(44)32(2)3/h16-17,20-21,24-27,34,36H,2,4-15,18-19,22-23,28-31H2,1,3H3
• InChIKey: MIZOGTXWIQFCEU-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.92
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate?

The IUPAC name of [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate (CID 58019592) is [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate.

What is the SMILES notation for [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate?

The canonical SMILES for [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate is C=C(C)C(=O)OCCCCCC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)cc2)CC1.

What is the InChIKey of [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate?

The InChIKey is MIZOGTXWIQFCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O10/c1-4-5-6-11-28-47-35-20-16-33(17-21-35)41(45)51-37-24-26-38(27-25-37)52-42(46)34-18-22-36(23-19-34)48-29-12-7-8-13-30-49-39(43)15-10-9-14-31-50-40(44)32(2)3/h16-17,20-21,24-27,34,36H,2,4-15,18-19,22-23,28-31H2,1,3H3.

What are the key properties of [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate?

[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate has a molecular weight of 722.92 g/mol, XLogP of 9.13, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate is sourced from PubChem (CID 58019592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).