6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate

C71H92O17 — CID 23355751

About 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate

6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate (PubChem CID 23355751) has the molecular formula C71H92O17 and a molecular weight of 1217.50 g/mol. Its IUPAC name is 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate.

Molecular Properties

• Compound Name: 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
• PubChem CID: 23355751
• Molecular Formula: C71H92O17
• Molecular Weight: 1217.50 g/mol
• Exact Mass: 1216.63
• IUPAC Name: 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
• SMILES: C=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCCOC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c2)cc1
• InChI: InChI=1S/C71H92O17/c1-4-65(72)82-50-28-19-15-11-7-9-13-17-25-47-79-60-41-35-57(36-42-60)69(76)87-62-45-46-64(88-70(77)58-37-43-61(44-38-58)80-48-26-18-14-10-8-12-16-20-29-51-83-66(73)5-2)63(55-62)71(78)86-54-32-24-23-31-53-85-68(75)56-33-39-59(40-34-56)81-49-27-21-22-30-52-84-67(74)6-3/h4-6,33-46,55H,1-3,7-32,47-54H2
• InChIKey: VNYHMIWHWFEPHC-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 50
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.50
LogP ≤ 5	15.61
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 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate?

The IUPAC name of 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate (CID 23355751) is 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate.

What is the SMILES notation for 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate?

The canonical SMILES for 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCCOC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c2)cc1.

What is the InChIKey of 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate?

The InChIKey is VNYHMIWHWFEPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H92O17/c1-4-65(72)82-50-28-19-15-11-7-9-13-17-25-47-79-60-41-35-57(36-42-60)69(76)87-62-45-46-64(88-70(77)58-37-43-61(44-38-58)80-48-26-18-14-10-8-12-16-20-29-51-83-66(73)5-2)63(55-62)71(78)86-54-32-24-23-31-53-85-68(75)56-33-39-59(40-34-56)81-49-27-21-22-30-52-84-67(74)6-3/h4-6,33-46,55H,1-3,7-32,47-54H2.

What are the key properties of 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate?

6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate has a molecular weight of 1217.50 g/mol, XLogP of 15.61, 50 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate is sourced from PubChem (CID 23355751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).