[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C41H75O8P — CID 138286209

About [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138286209) has the molecular formula C41H75O8P and a molecular weight of 727.02 g/mol. Its IUPAC name is [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138286209
• Molecular Formula: C41H75O8P
• Molecular Weight: 727.02 g/mol
• Exact Mass: 726.52
• IUPAC Name: [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C41H75O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46-3)37-47-40(42)35-33-31-29-27-25-23-17-15-13-11-9-7-5-2/h14-17,19-20,39H,4-13,18,21-38H2,1-3H3,(H,44,45)/b16-14-,17-15-,20-19-
• InChIKey: WBZPJULXTQHCGU-PMTUPECQSA-N
• XLogP: 12.45
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.02
LogP ≤ 5	12.45
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 [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138286209) is [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is WBZPJULXTQHCGU-PMTUPECQSA-N. The full InChI is InChI=1S/C41H75O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46-3)37-47-40(42)35-33-31-29-27-25-23-17-15-13-11-9-7-5-2/h14-17,19-20,39H,4-13,18,21-38H2,1-3H3,(H,44,45)/b16-14-,17-15-,20-19-.

What are the key properties of [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 727.02 g/mol, XLogP of 12.45, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138286209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).