[3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate

C26H48NO8P — CID 165308102

About [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate

[3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 165308102) has the molecular formula C26H48NO8P and a molecular weight of 533.64 g/mol. Its IUPAC name is [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 165308102
• Molecular Formula: C26H48NO8P
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.31
• IUPAC Name: [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCC
• InChI: InChI=1S/C26H48NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(30)33-22-24(28)23-35-36(31,32)34-21-20-27-25(29)18-4-2/h7-8,10-11,24,28H,3-6,9,12-23H2,1-2H3,(H,27,29)(H,31,32)/b8-7-,11-10-
• InChIKey: VFNMNQSGTCSPDX-NQLNTKRDSA-N
• XLogP: 5.36
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
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 [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 165308102) is [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCC.

What is the InChIKey of [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is VFNMNQSGTCSPDX-NQLNTKRDSA-N. The full InChI is InChI=1S/C26H48NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(30)33-22-24(28)23-35-36(31,32)34-21-20-27-25(29)18-4-2/h7-8,10-11,24,28H,3-6,9,12-23H2,1-2H3,(H,27,29)(H,31,32)/b8-7-,11-10-.

What are the key properties of [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 533.64 g/mol, XLogP of 5.36, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 165308102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).