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

C37H36O12 — CID 58261293

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

[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate (PubChem CID 58261293) has the molecular formula C37H36O12 and a molecular weight of 672.68 g/mol. Its IUPAC name is [3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
• PubChem CID: 58261293
• Molecular Formula: C37H36O12
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.22
• IUPAC Name: [3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
• SMILES: C=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)CCCOC(=O)C=C)cc3)c(C)c2)cc1
• InChI: InChI=1S/C37H36O12/c1-4-32(38)44-22-8-6-7-10-34(40)46-28-16-12-26(13-17-28)36(42)48-30-20-21-31(25(3)24-30)49-37(43)27-14-18-29(19-15-27)47-35(41)11-9-23-45-33(39)5-2/h4-5,12-21,24H,1-2,6-11,22-23H2,3H3
• InChIKey: URTDXBKRYMVIPK-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?

The IUPAC name of [3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate (CID 58261293) is [3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate.

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

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

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

The InChIKey is URTDXBKRYMVIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O12/c1-4-32(38)44-22-8-6-7-10-34(40)46-28-16-12-26(13-17-28)36(42)48-30-20-21-31(25(3)24-30)49-37(43)27-14-18-29(19-15-27)47-35(41)11-9-23-45-33(39)5-2/h4-5,12-21,24H,1-2,6-11,22-23H2,3H3.

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

[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate has a molecular weight of 672.68 g/mol, XLogP of 6.04, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate is sourced from PubChem (CID 58261293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).