[3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C40H72NO8P — CID 165295220

About [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 165295220) has the molecular formula C40H72NO8P and a molecular weight of 725.99 g/mol. Its IUPAC name is [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 165295220
• Molecular Formula: C40H72NO8P
• Molecular Weight: 725.99 g/mol
• Exact Mass: 725.50
• IUPAC Name: [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)47-36-38(42)37-49-50(45,46)48-35-34-41-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,38,42H,3-4,6,8-10,12,14-15,20-37H2,1-2H3,(H,41,43)(H,45,46)/b7-5-,13-11-,18-16-,19-17-
• InChIKey: SMMJRVNFJKHGIP-PPEBMUNXSA-N
• XLogP: 10.38
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.99
LogP ≤ 5	10.38
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-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 165295220) is [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is SMMJRVNFJKHGIP-PPEBMUNXSA-N. The full InChI is InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)47-36-38(42)37-49-50(45,46)48-35-34-41-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,38,42H,3-4,6,8-10,12,14-15,20-37H2,1-2H3,(H,41,43)(H,45,46)/b7-5-,13-11-,18-16-,19-17-.

What are the key properties of [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 725.99 g/mol, XLogP of 10.38, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 165295220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).