[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate

C25H46NO8P — CID 165194066

About [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate (PubChem CID 165194066) has the molecular formula C25H46NO8P and a molecular weight of 519.62 g/mol. Its IUPAC name is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate.

Molecular Properties

• Compound Name: [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
• PubChem CID: 165194066
• Molecular Formula: C25H46NO8P
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.30
• IUPAC Name: [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CC
• InChI: InChI=1S/C25H46NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)26-19-20-33-35(30,31)34-22-23(27)21-32-25(29)4-2/h7-8,10-11,23,27H,3-6,9,12-22H2,1-2H3,(H,26,28)(H,30,31)/b8-7-,11-10-
• InChIKey: CBLZYWZMHWGJIB-NQLNTKRDSA-N
• XLogP: 4.97
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.97
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-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?

The IUPAC name of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate (CID 165194066) is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate.

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

The canonical SMILES for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CC.

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

The InChIKey is CBLZYWZMHWGJIB-NQLNTKRDSA-N. The full InChI is InChI=1S/C25H46NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)26-19-20-33-35(30,31)34-22-23(27)21-32-25(29)4-2/h7-8,10-11,23,27H,3-6,9,12-22H2,1-2H3,(H,26,28)(H,30,31)/b8-7-,11-10-.

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

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate has a molecular weight of 519.62 g/mol, XLogP of 4.97, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate is sourced from PubChem (CID 165194066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).