[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

C41H79O9P — CID 165317396

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 165317396) has the molecular formula C41H79O9P and a molecular weight of 747.05 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 165317396
• Molecular Formula: C41H79O9P
• Molecular Weight: 747.05 g/mol
• Exact Mass: 746.55
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C41H79O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,39-40,42-43H,3-12,14,16-18,21-38H2,1-2H3,(H,45,46)/b15-13-,20-19-
• InChIKey: WQWYABDURKAHSM-SESCJMQFSA-N
• XLogP: 11.09
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.05
LogP ≤ 5	11.09
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-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 165317396) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is WQWYABDURKAHSM-SESCJMQFSA-N. The full InChI is InChI=1S/C41H79O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,39-40,42-43H,3-12,14,16-18,21-38H2,1-2H3,(H,45,46)/b15-13-,20-19-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 747.05 g/mol, XLogP of 11.09, 40 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-hexadecoxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 165317396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).