[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C45H85O10P — CID 138261205

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138261205) has the molecular formula C45H85O10P and a molecular weight of 817.14 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138261205
• Molecular Formula: C45H85O10P
• Molecular Weight: 817.14 g/mol
• Exact Mass: 816.59
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,42-43,46-47H,3-12,14,16-18,21-41H2,1-2H3,(H,50,51)/b15-13-,20-19-
• InChIKey: SJBDAIXAUSADNS-SESCJMQFSA-N
• XLogP: 12.17
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.14
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138261205) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is SJBDAIXAUSADNS-SESCJMQFSA-N. The full InChI is InChI=1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,42-43,46-47H,3-12,14,16-18,21-41H2,1-2H3,(H,50,51)/b15-13-,20-19-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 817.14 g/mol, XLogP of 12.17, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138261205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).