[3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate

C41H72O15P2 — CID 165238593

About [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate

[3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate (PubChem CID 165238593) has the molecular formula C41H72O15P2 and a molecular weight of 866.96 g/mol. Its IUPAC name is [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate
• PubChem CID: 165238593
• Molecular Formula: C41H72O15P2
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.43
• IUPAC Name: [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate
• SMILES: CC/C=C/C=C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CC/C=C/C/C=C\CCCCCCCC
• InChI: InChI=1S/C41H72O15P2/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/h5,7,9,11,13,15,18,20,24,26,37-39,42-44H,3-4,6,8,10,12,14,16-17,19,21-23,25,27-36H2,1-2H3,(H,47,48)(H,49,50)/b7-5+,11-9+,15-13-,20-18-,26-24+
• InChIKey: JWDMQZLKPAPURA-YQZPCTFQSA-N
• XLogP: 8.27
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	8.27
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate?

The IUPAC name of [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate (CID 165238593) is [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate.

What is the SMILES notation for [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate?

The canonical SMILES for [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate is CC/C=C/C=C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CC/C=C/C/C=C\CCCCCCCC.

What is the InChIKey of [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate?

The InChIKey is JWDMQZLKPAPURA-YQZPCTFQSA-N. The full InChI is InChI=1S/C41H72O15P2/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/h5,7,9,11,13,15,18,20,24,26,37-39,42-44H,3-4,6,8,10,12,14,16-17,19,21-23,25,27-36H2,1-2H3,(H,47,48)(H,49,50)/b7-5+,11-9+,15-13-,20-18-,26-24+.

What are the key properties of [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate?

[3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate has a molecular weight of 866.96 g/mol, XLogP of 8.27, 39 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (4E,7Z)-hexadeca-4,7-dienoate is sourced from PubChem (CID 165238593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).