[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate

C29H56NO8P — CID 165227647

About [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate

[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate (PubChem CID 165227647) has the molecular formula C29H56NO8P and a molecular weight of 577.74 g/mol. Its IUPAC name is [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate
• PubChem CID: 165227647
• Molecular Formula: C29H56NO8P
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.37
• IUPAC Name: [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCC
• InChI: InChI=1S/C29H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-29(33)36-25-27(31)26-38-39(34,35)37-24-23-30-28(32)21-19-8-6-4-2/h12-13,27,31H,3-11,14-26H2,1-2H3,(H,30,32)(H,34,35)/b13-12-
• InChIKey: IEZIQLAFDWOPOX-SEYXRHQNSA-N
• XLogP: 6.76
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	6.76
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-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate?

The IUPAC name of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate (CID 165227647) is [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate?

The canonical SMILES for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCC.

What is the InChIKey of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate?

The InChIKey is IEZIQLAFDWOPOX-SEYXRHQNSA-N. The full InChI is InChI=1S/C29H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-29(33)36-25-27(31)26-38-39(34,35)37-24-23-30-28(32)21-19-8-6-4-2/h12-13,27,31H,3-11,14-26H2,1-2H3,(H,30,32)(H,34,35)/b13-12-.

What are the key properties of [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate?

[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate has a molecular weight of 577.74 g/mol, XLogP of 6.76, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 165227647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).