pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate

C70H112O14Si4 — CID 20734021

About pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate

pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate (PubChem CID 20734021) has the molecular formula C70H112O14Si4 and a molecular weight of 1290.00 g/mol. Its IUPAC name is pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate.

Molecular Properties

• Compound Name: pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
• PubChem CID: 20734021
• Molecular Formula: C70H112O14Si4
• Molecular Weight: 1290.00 g/mol
• Exact Mass: 1288.71
• IUPAC Name: pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
• SMILES: C=CC(=O)OCCCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)CCCCOC(=O)C=C)cc3)c(C(=O)OCCCCC)c2)cc1
• InChI: InChI=1S/C70H112O14Si4/c1-12-15-30-53-80-70(75)64-58-63(81-68(73)59-39-43-61(44-40-59)76-49-31-26-22-18-16-20-24-28-35-54-85(4,5)83-87(8,9)56-37-33-51-78-66(71)13-2)47-48-65(64)82-69(74)60-41-45-62(46-42-60)77-50-32-27-23-19-17-21-25-29-36-55-86(6,7)84-88(10,11)57-38-34-52-79-67(72)14-3/h13-14,39-48,58H,2-3,12,15-38,49-57H2,1,4-11H3
• InChIKey: JHYOFCNPWKYGEY-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 51
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.00
LogP ≤ 5	19.12
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': 'heavy_metal', '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 pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate?

The IUPAC name of pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate (CID 20734021) is pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate.

What is the SMILES notation for pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate?

The canonical SMILES for pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate is C=CC(=O)OCCCC[Si](C)(C)O[Si](C)(C)CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)CCCCOC(=O)C=C)cc3)c(C(=O)OCCCCC)c2)cc1.

What is the InChIKey of pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate?

The InChIKey is JHYOFCNPWKYGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H112O14Si4/c1-12-15-30-53-80-70(75)64-58-63(81-68(73)59-39-43-61(44-40-59)76-49-31-26-22-18-16-20-24-28-35-54-85(4,5)83-87(8,9)56-37-33-51-78-66(71)13-2)47-48-65(64)82-69(74)60-41-45-62(46-42-60)77-50-32-27-23-19-17-21-25-29-36-55-86(6,7)84-88(10,11)57-38-34-52-79-67(72)14-3/h13-14,39-48,58H,2-3,12,15-38,49-57H2,1,4-11H3.

What are the key properties of pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate?

pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate has a molecular weight of 1290.00 g/mol, XLogP of 19.12, 51 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate is sourced from PubChem (CID 20734021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).