[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

C44H79O8P — CID 138276980

About [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138276980) has the molecular formula C44H79O8P and a molecular weight of 767.08 g/mol. Its IUPAC name is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138276980
• Molecular Formula: C44H79O8P
• Molecular Weight: 767.08 g/mol
• Exact Mass: 766.55
• IUPAC Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C44H79O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49-3)40-50-43(45)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h9,11,15-18,20-21,42H,4-8,10,12-14,19,22-41H2,1-3H3,(H,47,48)/b11-9-,17-15-,18-16-,21-20-
• InChIKey: UZQMVFJFIFGYBR-NDMUGYGMSA-N
• XLogP: 13.39
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.08
LogP ≤ 5	13.39
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138276980) is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is UZQMVFJFIFGYBR-NDMUGYGMSA-N. The full InChI is InChI=1S/C44H79O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49-3)40-50-43(45)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h9,11,15-18,20-21,42H,4-8,10,12-14,19,22-41H2,1-3H3,(H,47,48)/b11-9-,17-15-,18-16-,21-20-.

What are the key properties of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 767.08 g/mol, XLogP of 13.39, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138276980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).