[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate

C43H80NO8P — CID 165232250

About [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate

[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate (PubChem CID 165232250) has the molecular formula C43H80NO8P and a molecular weight of 770.09 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate
• PubChem CID: 165232250
• Molecular Formula: C43H80NO8P
• Molecular Weight: 770.09 g/mol
• Exact Mass: 769.56
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-25-14-12-10-8-6-4-2/h10-13,16-17,41,45H,3-9,14-15,18-40H2,1-2H3,(H,44,46)(H,48,49)/b12-10-,13-11-,17-16-
• InChIKey: IXGWRHZERNCXHZ-AWDDGWGJSA-N
• XLogP: 11.77
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.09
LogP ≤ 5	11.77
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 [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate (CID 165232250) is [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate?

The InChIKey is IXGWRHZERNCXHZ-AWDDGWGJSA-N. The full InChI is InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-25-14-12-10-8-6-4-2/h10-13,16-17,41,45H,3-9,14-15,18-40H2,1-2H3,(H,44,46)(H,48,49)/b12-10-,13-11-,17-16-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate?

[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate has a molecular weight of 770.09 g/mol, XLogP of 11.77, 40 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-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 165232250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).