[6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid

C61H113O15P — CID 58435453

About [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid

[6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid (PubChem CID 58435453) has the molecular formula C61H113O15P and a molecular weight of 1117.53 g/mol. Its IUPAC name is [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid.

Molecular Properties

• Compound Name: [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid
• PubChem CID: 58435453
• Molecular Formula: C61H113O15P
• Molecular Weight: 1117.53 g/mol
• Exact Mass: 1116.78
• IUPAC Name: [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid
• SMILES: CCCCCCCCCCCC(=O)OC(C(=O)CCCCP(=O)(O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)OCCOC
• InChI: InChI=1S/C61H113O15P/c1-6-10-14-18-22-26-30-34-38-45-53(63)73-57(52(62)44-42-43-51-77(68,69)70)58(74-54(64)46-39-35-31-27-23-19-15-11-7-2)59(75-55(65)47-40-36-32-28-24-20-16-12-8-3)60(61(67)72-50-49-71-5)76-56(66)48-41-37-33-29-25-21-17-13-9-4/h57-60H,6-51H2,1-5H3,(H2,68,69,70)
• InChIKey: LDRFVWMGGCZTTN-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 215.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.53
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	2
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid?

The IUPAC name of [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid (CID 58435453) is [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid.

What is the SMILES notation for [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid?

The canonical SMILES for [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid is CCCCCCCCCCCC(=O)OC(C(=O)CCCCP(=O)(O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)OCCOC.

What is the InChIKey of [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid?

The InChIKey is LDRFVWMGGCZTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H113O15P/c1-6-10-14-18-22-26-30-34-38-45-53(63)73-57(52(62)44-42-43-51-77(68,69)70)58(74-54(64)46-39-35-31-27-23-19-15-11-7-2)59(75-55(65)47-40-36-32-28-24-20-16-12-8-3)60(61(67)72-50-49-71-5)76-56(66)48-41-37-33-29-25-21-17-13-9-4/h57-60H,6-51H2,1-5H3,(H2,68,69,70).

What are the key properties of [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid?

[6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid has a molecular weight of 1117.53 g/mol, XLogP of 15.42, 57 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid is sourced from PubChem (CID 58435453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).