[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate

C41H76NO10P — CID 138215272

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate (PubChem CID 138215272) has the molecular formula C41H76NO10P and a molecular weight of 774.03 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
• PubChem CID: 138215272
• Molecular Formula: C41H76NO10P
• Molecular Weight: 774.03 g/mol
• Exact Mass: 773.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(CCCCC)OO
• InChI: InChI=1S/C41H76NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-40(43)48-36-39(37-50-53(46,47)49-35-34-42)51-41(44)33-29-25-22-19-16-17-20-23-27-31-38(52-45)30-26-6-4-2/h12-13,20,23,27,31,38-39,45H,3-11,14-19,21-22,24-26,28-30,32-37,42H2,1-2H3,(H,46,47)/b13-12-,23-20-,31-27+
• InChIKey: MWNDOPPVZDJOPF-DYMQBEGYSA-N
• XLogP: 10.85
• TPSA: 163.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.03
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate (CID 138215272) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(CCCCC)OO.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate?

The InChIKey is MWNDOPPVZDJOPF-DYMQBEGYSA-N. The full InChI is InChI=1S/C41H76NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-40(43)48-36-39(37-50-53(46,47)49-35-34-42)51-41(44)33-29-25-22-19-16-17-20-23-27-31-38(52-45)30-26-6-4-2/h12-13,20,23,27,31,38-39,45H,3-11,14-19,21-22,24-26,28-30,32-37,42H2,1-2H3,(H,46,47)/b13-12-,23-20-,31-27+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate has a molecular weight of 774.03 g/mol, XLogP of 10.85, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate is sourced from PubChem (CID 138215272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).