[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate

C39H72NO7P — CID 138141442

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 138141442) has the molecular formula C39H72NO7P and a molecular weight of 697.98 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate
• PubChem CID: 138141442
• Molecular Formula: C39H72NO7P
• Molecular Weight: 697.98 g/mol
• Exact Mass: 697.50
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C39H72NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,38H,3-4,6,8-10,12,15,19-37,40H2,1-2H3,(H,42,43)/b7-5-,13-11-,16-14-,18-17-
• InChIKey: DBLNCTBOLXPQSM-MVXJGUQMSA-N
• XLogP: 10.85
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.98
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate (CID 138141442) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate?

The InChIKey is DBLNCTBOLXPQSM-MVXJGUQMSA-N. The full InChI is InChI=1S/C39H72NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,38H,3-4,6,8-10,12,15,19-37,40H2,1-2H3,(H,42,43)/b7-5-,13-11-,16-14-,18-17-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 697.98 g/mol, XLogP of 10.85, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 138141442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).