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

C41H74NO8P — CID 165234305

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

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 165234305) has the molecular formula C41H74NO8P and a molecular weight of 740.02 g/mol. Its IUPAC name is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 165234305
• Molecular Formula: C41H74NO8P
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.52
• IUPAC Name: [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)48-37-39(43)38-50-51(46,47)49-36-35-42-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12-13,15-16,18-20,39,43H,3-9,11,14,17,21-38H2,1-2H3,(H,42,44)(H,46,47)/b12-10-,15-13-,18-16-,20-19-
• InChIKey: JFJZIPDNXVWSDC-YGVRUMBCSA-N
• XLogP: 10.77
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	10.77
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] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 165234305) is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.

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

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

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

The InChIKey is JFJZIPDNXVWSDC-YGVRUMBCSA-N. The full InChI is InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)48-37-39(43)38-50-51(46,47)49-36-35-42-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12-13,15-16,18-20,39,43H,3-9,11,14,17,21-38H2,1-2H3,(H,42,44)(H,46,47)/b12-10-,15-13-,18-16-,20-19-.

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

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 740.02 g/mol, XLogP of 10.77, 37 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] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 165234305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).