[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate

C44H83O9P — CID 165187595

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate (PubChem CID 165187595) has the molecular formula C44H83O9P and a molecular weight of 787.11 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 165187595
• Molecular Formula: C44H83O9P
• Molecular Weight: 787.11 g/mol
• Exact Mass: 786.58
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C44H83O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,42-43,45-46H,3-11,13,15-16,21-41H2,1-2H3,(H,48,49)/b14-12-,19-17-,20-18-
• InChIKey: BBMRAAWHZZDFCM-RQOIEFAZSA-N
• XLogP: 12.03
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.11
LogP ≤ 5	12.03
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)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate (CID 165187595) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate?

The InChIKey is BBMRAAWHZZDFCM-RQOIEFAZSA-N. The full InChI is InChI=1S/C44H83O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,42-43,45-46H,3-11,13,15-16,21-41H2,1-2H3,(H,48,49)/b14-12-,19-17-,20-18-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate has a molecular weight of 787.11 g/mol, XLogP of 12.03, 42 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)-octadeca-9,12-dienoxy]propan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 165187595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).