[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate

C39H74NO8P — CID 134750738

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate (PubChem CID 134750738) has the molecular formula C39H74NO8P and a molecular weight of 715.99 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate
• PubChem CID: 134750738
• Molecular Formula: C39H74NO8P
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate
• SMILES: CCCCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(O)CCCCC
• InChI: InChI=1S/C39H74NO8P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-28-33-45-35-38(36-47-49(43,44)46-34-32-40)48-39(42)31-27-23-20-17-15-16-19-22-26-30-37(41)29-25-6-4-2/h19,22,26,28,30,33,37-38,41H,3-18,20-21,23-25,27,29,31-32,34-36,40H2,1-2H3,(H,43,44)/b22-19-,30-26+,33-28-
• InChIKey: MTLXRSDIIZJXPF-AFMMARBKSA-N
• XLogP: 10.40
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.99
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate (CID 134750738) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate is CCCCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(O)CCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate?

The InChIKey is MTLXRSDIIZJXPF-AFMMARBKSA-N. The full InChI is InChI=1S/C39H74NO8P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-28-33-45-35-38(36-47-49(43,44)46-34-32-40)48-39(42)31-27-23-20-17-15-16-19-22-26-30-37(41)29-25-6-4-2/h19,22,26,28,30,33,37-38,41H,3-18,20-21,23-25,27,29,31-32,34-36,40H2,1-2H3,(H,43,44)/b22-19-,30-26+,33-28-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate has a molecular weight of 715.99 g/mol, XLogP of 10.40, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate is sourced from PubChem (CID 134750738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).