[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate

C74H90O17 — CID 23355754

About [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate

[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate (PubChem CID 23355754) has the molecular formula C74H90O17 and a molecular weight of 1251.52 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
• PubChem CID: 23355754
• Molecular Formula: C74H90O17
• Molecular Weight: 1251.52 g/mol
• Exact Mass: 1250.62
• IUPAC Name: [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
• SMILES: C=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)c2)cc1
• InChI: InChI=1S/C74H90O17/c1-4-68(75)85-52-28-21-17-13-9-7-11-15-19-25-49-82-62-43-35-59(36-44-62)72(79)90-65-47-48-67(91-73(80)60-37-45-63(46-38-60)83-50-26-20-16-12-8-10-14-18-22-29-53-86-69(76)5-2)66(55-65)74(81)88-56-57-31-39-64(40-32-57)89-71(78)58-33-41-61(42-34-58)84-51-27-23-24-30-54-87-70(77)6-3/h4-6,31-48,55H,1-3,7-30,49-54,56H2
• InChIKey: REHVNTZFDSMHMK-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.52
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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 [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate?

The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate (CID 23355754) is [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate.

What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate?

The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)c2)cc1.

What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate?

The InChIKey is REHVNTZFDSMHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H90O17/c1-4-68(75)85-52-28-21-17-13-9-7-11-15-19-25-49-82-62-43-35-59(36-44-62)72(79)90-65-47-48-67(91-73(80)60-37-45-63(46-38-60)83-50-26-20-16-12-8-10-14-18-22-29-53-86-69(76)5-2)66(55-65)74(81)88-56-57-31-39-64(40-32-57)89-71(78)58-33-41-61(42-34-58)84-51-27-23-24-30-54-87-70(77)6-3/h4-6,31-48,55H,1-3,7-30,49-54,56H2.

What are the key properties of [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate?

[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate has a molecular weight of 1251.52 g/mol, XLogP of 16.39, 48 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate is sourced from PubChem (CID 23355754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).