methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

C38H40O12 — CID 21353450

About methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (PubChem CID 21353450) has the molecular formula C38H40O12 and a molecular weight of 688.73 g/mol. Its IUPAC name is methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
• PubChem CID: 21353450
• Molecular Formula: C38H40O12
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.25
• IUPAC Name: methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C(=O)OC)cc1
• InChI: InChI=1S/C38H40O12/c1-4-34(39)47-24-9-7-6-8-22-45-29-18-14-28(15-19-29)37(42)50-33-21-20-31(26-32(33)38(43)44-3)49-36(41)27-12-16-30(17-13-27)46-23-10-11-25-48-35(40)5-2/h4-5,12-21,26H,1-2,6-11,22-25H2,3H3
• InChIKey: GMAFXONNFKGPLM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?

The IUPAC name of methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (CID 21353450) is methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.

What is the SMILES notation for methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?

The canonical SMILES for methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C(=O)OC)cc1.

What is the InChIKey of methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?

The InChIKey is GMAFXONNFKGPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O12/c1-4-34(39)47-24-9-7-6-8-22-45-29-18-14-28(15-19-29)37(42)50-33-21-20-31(26-32(33)38(43)44-3)49-36(41)27-12-16-30(17-13-27)46-23-10-11-25-48-35(40)5-2/h4-5,12-21,26H,1-2,6-11,22-25H2,3H3.

What are the key properties of methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?

methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate has a molecular weight of 688.73 g/mol, XLogP of 6.47, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 21353450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).