[2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate

C36H63O13P — CID 90186251

About [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate

[2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate (PubChem CID 90186251) has the molecular formula C36H63O13P and a molecular weight of 734.86 g/mol. Its IUPAC name is [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate
• PubChem CID: 90186251
• Molecular Formula: C36H63O13P
• Molecular Weight: 734.86 g/mol
• Exact Mass: 734.40
• IUPAC Name: [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(OP(=O)(OC(COC(=O)C(=C)C)C(C)OCCCC)OC(COC(=O)C(=C)C)C(C)OCCCC)C(C)OCCCC
• InChI: InChI=1S/C36H63O13P/c1-13-16-19-41-28(10)31(22-44-34(37)25(4)5)47-50(40,48-32(23-45-35(38)26(6)7)29(11)42-20-17-14-2)49-33(24-46-36(39)27(8)9)30(12)43-21-18-15-3/h28-33H,4,6,8,13-24H2,1-3,5,7,9-12H3
• InChIKey: ZRVDHNOACZNSOP-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.86
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate?

The IUPAC name of [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate (CID 90186251) is [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(OP(=O)(OC(COC(=O)C(=C)C)C(C)OCCCC)OC(COC(=O)C(=C)C)C(C)OCCCC)C(C)OCCCC.

What is the InChIKey of [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate?

The InChIKey is ZRVDHNOACZNSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63O13P/c1-13-16-19-41-28(10)31(22-44-34(37)25(4)5)47-50(40,48-32(23-45-35(38)26(6)7)29(11)42-20-17-14-2)49-33(24-46-36(39)27(8)9)30(12)43-21-18-15-3/h28-33H,4,6,8,13-24H2,1-3,5,7,9-12H3.

What are the key properties of [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate?

[2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate has a molecular weight of 734.86 g/mol, XLogP of 7.22, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90186251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).