[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C31H56NO8P — CID 138142390

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 138142390) has the molecular formula C31H56NO8P and a molecular weight of 601.76 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 138142390
• Molecular Formula: C31H56NO8P
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.37
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C31H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h5,7,10-11,13-14,29H,3-4,6,8-9,12,15-28,32H2,1-2H3,(H,35,36)/b7-5-,11-10-,14-13-
• InChIKey: DEGXBDTUCXVTIR-LNCSVHMCSA-N
• XLogP: 7.48
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 138142390) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

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

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN.

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

The InChIKey is DEGXBDTUCXVTIR-LNCSVHMCSA-N. The full InChI is InChI=1S/C31H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h5,7,10-11,13-14,29H,3-4,6,8-9,12,15-28,32H2,1-2H3,(H,35,36)/b7-5-,11-10-,14-13-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 601.76 g/mol, XLogP of 7.48, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 138142390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).