[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate

C53H101O9P — CID 165312735

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate (PubChem CID 165312735) has the molecular formula C53H101O9P and a molecular weight of 913.36 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 165312735
• Molecular Formula: C53H101O9P
• Molecular Weight: 913.36 g/mol
• Exact Mass: 912.72
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C53H101O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-59-49-52(50-61-63(57,58)60-48-51(55)47-54)62-53(56)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h15,17,20-23,51-52,54-55H,3-14,16,18-19,24-50H2,1-2H3,(H,57,58)/b17-15-,22-20-,23-21-
• InChIKey: VYFZMFWZISUVON-RWLIYIGXSA-N
• XLogP: 15.54
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.36
LogP ≤ 5	15.54
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-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate (CID 165312735) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is VYFZMFWZISUVON-RWLIYIGXSA-N. The full InChI is InChI=1S/C53H101O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-59-49-52(50-61-63(57,58)60-48-51(55)47-54)62-53(56)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h15,17,20-23,51-52,54-55H,3-14,16,18-19,24-50H2,1-2H3,(H,57,58)/b17-15-,22-20-,23-21-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 913.36 g/mol, XLogP of 15.54, 51 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-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 165312735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).