[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate

C41H44O14 — CID 58721045

About [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate

[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate (PubChem CID 58721045) has the molecular formula C41H44O14 and a molecular weight of 760.79 g/mol. Its IUPAC name is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
• PubChem CID: 58721045
• Molecular Formula: C41H44O14
• Molecular Weight: 760.79 g/mol
• Exact Mass: 760.27
• IUPAC Name: [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCCCOC(=O)C=C)cc3)c(C)c2)cc1
• InChI: InChI=1S/C41H44O14/c1-4-36(42)48-24-10-6-8-12-26-50-40(46)53-32-18-14-30(15-19-32)38(44)52-34-22-23-35(29(3)28-34)55-39(45)31-16-20-33(21-17-31)54-41(47)51-27-13-9-7-11-25-49-37(43)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3
• InChIKey: LHCBZWWFCXQWMC-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.79
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate?

The IUPAC name of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate (CID 58721045) is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate.

What is the SMILES notation for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate?

The canonical SMILES for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate is C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCCCOC(=O)C=C)cc3)c(C)c2)cc1.

What is the InChIKey of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate?

The InChIKey is LHCBZWWFCXQWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O14/c1-4-36(42)48-24-10-6-8-12-26-50-40(46)53-32-18-14-30(15-19-32)38(44)52-34-22-23-35(29(3)28-34)55-39(45)31-16-20-33(21-17-31)54-41(47)51-27-13-9-7-11-25-49-37(43)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3.

What are the key properties of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate?

[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate has a molecular weight of 760.79 g/mol, XLogP of 8.04, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate is sourced from PubChem (CID 58721045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).