[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate

C44H85O8P — CID 138196768

About [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate (PubChem CID 138196768) has the molecular formula C44H85O8P and a molecular weight of 773.13 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate
• PubChem CID: 138196768
• Molecular Formula: C44H85O8P
• Molecular Weight: 773.13 g/mol
• Exact Mass: 772.60
• IUPAC Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C44H85O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-26-17-15-13-11-9-7-5-2/h15,17,42H,4-14,16,18-41H2,1-3H3,(H,47,48)/b17-15-
• InChIKey: KRKOPQDYDJVIRV-ICFOKQHNSA-N
• XLogP: 14.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.13
LogP ≤ 5	14.06
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-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate?

The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate (CID 138196768) is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate.

What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate?

The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate?

The InChIKey is KRKOPQDYDJVIRV-ICFOKQHNSA-N. The full InChI is InChI=1S/C44H85O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-26-17-15-13-11-9-7-5-2/h15,17,42H,4-14,16,18-41H2,1-3H3,(H,47,48)/b17-15-.

What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate?

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate has a molecular weight of 773.13 g/mol, XLogP of 14.06, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate is sourced from PubChem (CID 138196768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).