[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate

C44H81O8P — CID 138301642

About [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate (PubChem CID 138301642) has the molecular formula C44H81O8P and a molecular weight of 769.10 g/mol. Its IUPAC name is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate
• PubChem CID: 138301642
• Molecular Formula: C44H81O8P
• Molecular Weight: 769.10 g/mol
• Exact Mass: 768.57
• IUPAC Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C44H81O8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h15,17,20-22,24,42H,4-14,16,18-19,23,25-41H2,1-3H3,(H,47,48)/b17-15-,22-20-,24-21-
• InChIKey: XYECNJXWIFJEPL-FPIVKKIXSA-N
• XLogP: 13.62
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.10
LogP ≤ 5	13.62
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 [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate?

The IUPAC name of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate (CID 138301642) is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate.

What is the SMILES notation for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate?

The canonical SMILES for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate?

The InChIKey is XYECNJXWIFJEPL-FPIVKKIXSA-N. The full InChI is InChI=1S/C44H81O8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h15,17,20-22,24,42H,4-14,16,18-19,23,25-41H2,1-3H3,(H,47,48)/b17-15-,22-20-,24-21-.

What are the key properties of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate?

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate has a molecular weight of 769.10 g/mol, XLogP of 13.62, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138301642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).