[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C41H77O8P — CID 10283746

About [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 10283746) has the molecular formula C41H77O8P and a molecular weight of 729.03 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 10283746
• Molecular Formula: C41H77O8P
• Molecular Weight: 729.03 g/mol
• Exact Mass: 728.54
• IUPAC Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C41H77O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)46-37-39(38-48-50(44,45)47-6-3)49-41(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,39H,4-18,23-38H2,1-3H3,(H,44,45)/b21-19-,22-20-
• InChIKey: JSNRLDUOKDFFEU-WRBBJXAJSA-N
• XLogP: 12.67
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.03
LogP ≤ 5	12.67
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-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 10283746) is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is JSNRLDUOKDFFEU-WRBBJXAJSA-N. The full InChI is InChI=1S/C41H77O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)46-37-39(38-48-50(44,45)47-6-3)49-41(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,39H,4-18,23-38H2,1-3H3,(H,44,45)/b21-19-,22-20-.

What are the key properties of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 729.03 g/mol, XLogP of 12.67, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 10283746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).