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

C47H89O8P — CID 138242591

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

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate (PubChem CID 138242591) has the molecular formula C47H89O8P and a molecular weight of 813.19 g/mol. Its IUPAC name is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate
• PubChem CID: 138242591
• Molecular Formula: C47H89O8P
• Molecular Weight: 813.19 g/mol
• Exact Mass: 812.63
• IUPAC Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C47H89O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52-3)55-47(49)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-5-2/h15,17,21,27,45H,4-14,16,18-20,22-26,28-44H2,1-3H3,(H,50,51)/b17-15-,27-21-
• InChIKey: QDKWHAXYWSSGFZ-GVBVTVGISA-N
• XLogP: 15.01
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.19
LogP ≤ 5	15.01
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 [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

The IUPAC name of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate (CID 138242591) is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate.

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

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

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

The InChIKey is QDKWHAXYWSSGFZ-GVBVTVGISA-N. The full InChI is InChI=1S/C47H89O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52-3)55-47(49)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-5-2/h15,17,21,27,45H,4-14,16,18-20,22-26,28-44H2,1-3H3,(H,50,51)/b17-15-,27-21-.

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

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] tetracosanoate has a molecular weight of 813.19 g/mol, XLogP of 15.01, 44 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] tetracosanoate is sourced from PubChem (CID 138242591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).