[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

C41H78O15P2 — CID 165333409

About [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate (PubChem CID 165333409) has the molecular formula C41H78O15P2 and a molecular weight of 873.01 g/mol. Its IUPAC name is [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
• PubChem CID: 165333409
• Molecular Formula: C41H78O15P2
• Molecular Weight: 873.01 g/mol
• Exact Mass: 872.48
• IUPAC Name: [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
• SMILES: CCCCCCCC/C=C\C/C=C/CCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H78O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(45)51-31-37(42)33-53-57(47,48)55-35-39(44)36-56-58(49,50)54-34-38(43)32-52-41(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,23,25,37-39,42-44H,3-16,18,20-22,24,26-36H2,1-2H3,(H,47,48)(H,49,50)/b19-17-,25-23+
• InChIKey: ZCTAQCUIFVPDRU-MZFBYGKQSA-N
• XLogP: 8.94
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.01
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?

The IUPAC name of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate (CID 165333409) is [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate.

What is the SMILES notation for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?

The canonical SMILES for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate is CCCCCCCC/C=C\C/C=C/CCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?

The InChIKey is ZCTAQCUIFVPDRU-MZFBYGKQSA-N. The full InChI is InChI=1S/C41H78O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(45)51-31-37(42)33-53-57(47,48)55-35-39(44)36-56-58(49,50)54-34-38(43)32-52-41(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,23,25,37-39,42-44H,3-16,18,20-22,24,26-36H2,1-2H3,(H,47,48)(H,49,50)/b19-17-,25-23+.

What are the key properties of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate?

[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate has a molecular weight of 873.01 g/mol, XLogP of 8.94, 42 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 165333409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).