octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate

C40H71O5P — CID 70403009

About octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate (PubChem CID 70403009) has the molecular formula C40H71O5P and a molecular weight of 662.98 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
• PubChem CID: 70403009
• Molecular Formula: C40H71O5P
• Molecular Weight: 662.98 g/mol
• Exact Mass: 662.50
• IUPAC Name: octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2OCC(C)(C)CO2)c(C(C)(C)C)c1
• InChI: InChI=1S/C40H71O5P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-42-36(41)27-26-33-29-34(38(2,3)4)37(35(30-33)39(5,6)7)45-46-43-31-40(8,9)32-44-46/h29-30H,10-28,31-32H2,1-9H3
• InChIKey: VWIWUASZXXKELP-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.98
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?

The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate (CID 70403009) is octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate.

What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?

The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2OCC(C)(C)CO2)c(C(C)(C)C)c1.

What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?

The InChIKey is VWIWUASZXXKELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71O5P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-42-36(41)27-26-33-29-34(38(2,3)4)37(35(30-33)39(5,6)7)45-46-43-31-40(8,9)32-44-46/h29-30H,10-28,31-32H2,1-9H3.

What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?

octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate has a molecular weight of 662.98 g/mol, XLogP of 12.70, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 70403009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).