[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate

C45H83O8P — CID 138142791

About [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate (PubChem CID 138142791) has the molecular formula C45H83O8P and a molecular weight of 783.12 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate
• PubChem CID: 138142791
• Molecular Formula: C45H83O8P
• Molecular Weight: 783.12 g/mol
• Exact Mass: 782.58
• IUPAC Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C45H83O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50-3)53-45(47)40-38-36-34-32-30-27-17-15-13-11-9-7-5-2/h7,9,13,15,27,30,43H,4-6,8,10-12,14,16-26,28-29,31-42H2,1-3H3,(H,48,49)/b9-7-,15-13-,30-27-
• InChIKey: DFOASDOAJCMMNG-WORJSJEESA-N
• XLogP: 14.01
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.12
LogP ≤ 5	14.01
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate?

The IUPAC name of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate (CID 138142791) is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate?

The canonical SMILES for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate?

The InChIKey is DFOASDOAJCMMNG-WORJSJEESA-N. The full InChI is InChI=1S/C45H83O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50-3)53-45(47)40-38-36-34-32-30-27-17-15-13-11-9-7-5-2/h7,9,13,15,27,30,43H,4-6,8,10-12,14,16-26,28-29,31-42H2,1-3H3,(H,48,49)/b9-7-,15-13-,30-27-.

What are the key properties of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate?

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate has a molecular weight of 783.12 g/mol, XLogP of 14.01, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate is sourced from PubChem (CID 138142791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).