[(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

C43H81O8P — CID 158590041

About [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

[(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (PubChem CID 158590041) has the molecular formula C43H81O8P and a molecular weight of 757.09 g/mol. Its IUPAC name is [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• PubChem CID: 158590041
• Molecular Formula: C43H81O8P
• Molecular Weight: 757.09 g/mol
• Exact Mass: 756.57
• IUPAC Name: [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(OC)OCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C43H81O8P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44)48-39-41(40-50-52(46,47-4)49-38-7-3)51-43(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,41H,5-19,24-40H2,1-4H3/b22-20+,23-21+/t41-,52?/m1/s1
• InChIKey: HWWQESWVOWGGBW-PMQGJGBFSA-N
• XLogP: 13.71
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.09
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The IUPAC name of [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (CID 158590041) is [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The canonical SMILES for [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(OC)OCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The InChIKey is HWWQESWVOWGGBW-PMQGJGBFSA-N. The full InChI is InChI=1S/C43H81O8P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44)48-39-41(40-50-52(46,47-4)49-38-7-3)51-43(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,41H,5-19,24-40H2,1-4H3/b22-20+,23-21+/t41-,52?/m1/s1.

What are the key properties of [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

[(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate has a molecular weight of 757.09 g/mol, XLogP of 13.71, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 158590041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).