[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate

C48H89O8P — CID 138265642

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate (PubChem CID 138265642) has the molecular formula C48H89O8P and a molecular weight of 825.21 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 138265642
• Molecular Formula: C48H89O8P
• Molecular Weight: 825.21 g/mol
• Exact Mass: 824.63
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C48H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-47(49)54-44-46(45-55-57(51,52)53)56-48(50)43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h14,16,20-23,46H,3-13,15,17-19,24-45H2,1-2H3,(H2,51,52,53)/b16-14-,22-20-,23-21-
• InChIKey: SWMVCGKRMIZOPR-UQNIBARNSA-N
• XLogP: 14.91
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.21
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate (CID 138265642) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is SWMVCGKRMIZOPR-UQNIBARNSA-N. The full InChI is InChI=1S/C48H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-47(49)54-44-46(45-55-57(51,52)53)56-48(50)43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h14,16,20-23,46H,3-13,15,17-19,24-45H2,1-2H3,(H2,51,52,53)/b16-14-,22-20-,23-21-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 825.21 g/mol, XLogP of 14.91, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138265642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).