[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C39H69O9P — CID 165215162

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 165215162) has the molecular formula C39H69O9P and a molecular weight of 712.95 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 165215162
• Molecular Formula: C39H69O9P
• Molecular Weight: 712.95 g/mol
• Exact Mass: 712.47
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C39H69O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-45-35-38(36-47-49(43,44)46-34-37(41)33-40)48-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17,19,21,37-38,40-41H,3-5,7,10,13,16,18,20,22-36H2,1-2H3,(H,43,44)/b8-6-,11-9-,14-12-,17-15-,21-19-
• InChIKey: GHLBXGSQDDRHJL-NAIWZCJVSA-N
• XLogP: 9.63
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.95
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 165215162) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is GHLBXGSQDDRHJL-NAIWZCJVSA-N. The full InChI is InChI=1S/C39H69O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-45-35-38(36-47-49(43,44)46-34-37(41)33-40)48-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17,19,21,37-38,40-41H,3-5,7,10,13,16,18,20,22-36H2,1-2H3,(H,43,44)/b8-6-,11-9-,14-12-,17-15-,21-19-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 712.95 g/mol, XLogP of 9.63, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 165215162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).