[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

C31H58NO8P — CID 138206110

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138206110) has the molecular formula C31H58NO8P and a molecular weight of 603.78 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138206110
• Molecular Formula: C31H58NO8P
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.39
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C31H58NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-8-6-4-2/h11-12,14-15,29H,3-10,13,16-28,32H2,1-2H3,(H,35,36)/b12-11-,15-14-
• InChIKey: LUFZVIFNMAOJGZ-HDXUUTQWSA-N
• XLogP: 7.71
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	7.71
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-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138206110) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is LUFZVIFNMAOJGZ-HDXUUTQWSA-N. The full InChI is InChI=1S/C31H58NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-8-6-4-2/h11-12,14-15,29H,3-10,13,16-28,32H2,1-2H3,(H,35,36)/b12-11-,15-14-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 603.78 g/mol, XLogP of 7.71, 29 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-heptanoyloxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138206110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).