[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate

C37H71O8P — CID 138309359

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

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate (PubChem CID 138309359) has the molecular formula C37H71O8P and a molecular weight of 674.94 g/mol. Its IUPAC name is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate
• PubChem CID: 138309359
• Molecular Formula: C37H71O8P
• Molecular Weight: 674.94 g/mol
• Exact Mass: 674.49
• IUPAC Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate
• SMILES: CCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C37H71O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42-3)45-37(39)32-30-28-26-23-15-13-11-9-7-5-2/h9,11,35H,4-8,10,12-34H2,1-3H3,(H,40,41)/b11-9-
• InChIKey: YWHGTXSLPOWLNK-LUAWRHEFSA-N
• XLogP: 11.33
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.94
LogP ≤ 5	11.33
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-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate?

The IUPAC name of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate (CID 138309359) is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate.

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

The canonical SMILES for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate is CCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

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

The InChIKey is YWHGTXSLPOWLNK-LUAWRHEFSA-N. The full InChI is InChI=1S/C37H71O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42-3)45-37(39)32-30-28-26-23-15-13-11-9-7-5-2/h9,11,35H,4-8,10,12-34H2,1-3H3,(H,40,41)/b11-9-.

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

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate has a molecular weight of 674.94 g/mol, XLogP of 11.33, 35 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-[(Z)-tridec-9-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 138309359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).