[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

C41H76NO8P — CID 165278004

About [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 165278004) has the molecular formula C41H76NO8P and a molecular weight of 742.03 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 165278004
• Molecular Formula: C41H76NO8P
• Molecular Weight: 742.03 g/mol
• Exact Mass: 741.53
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h8,10,14,16-18,39,43H,3-7,9,11-13,15,19-38H2,1-2H3,(H,42,44)(H,46,47)/b10-8-,16-14-,18-17-
• InChIKey: PXHAWHDQSYHBNX-XOVNSVORSA-N
• XLogP: 10.99
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.03
LogP ≤ 5	10.99
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 [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 165278004) is [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is PXHAWHDQSYHBNX-XOVNSVORSA-N. The full InChI is InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h8,10,14,16-18,39,43H,3-7,9,11-13,15,19-38H2,1-2H3,(H,42,44)(H,46,47)/b10-8-,16-14-,18-17-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 742.03 g/mol, XLogP of 10.99, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 165278004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).