[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

C56H99O8P — CID 138126776

About [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138126776) has the molecular formula C56H99O8P and a molecular weight of 931.37 g/mol. Its IUPAC name is [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138126776
• Molecular Formula: C56H99O8P
• Molecular Weight: 931.37 g/mol
• Exact Mass: 930.71
• IUPAC Name: [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C56H99O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-55(57)62-52-54(53-63-65(59,60)61-3)64-56(58)51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15-16,18-19,21-22,24-25,27,54H,4-6,8,10-12,14,17,20,23,26,28-53H2,1-3H3,(H,59,60)/b9-7-,15-13-,18-16-,21-19-,24-22-,27-25-
• InChIKey: BICZMXLRMISPIS-MPADHEITSA-N
• XLogP: 17.63
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.37
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 138126776) is [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is BICZMXLRMISPIS-MPADHEITSA-N. The full InChI is InChI=1S/C56H99O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-55(57)62-52-54(53-63-65(59,60)61-3)64-56(58)51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15-16,18-19,21-22,24-25,27,54H,4-6,8,10-12,14,17,20,23,26,28-53H2,1-3H3,(H,59,60)/b9-7-,15-13-,18-16-,21-19-,24-22-,27-25-.

What are the key properties of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 931.37 g/mol, XLogP of 17.63, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138126776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).