[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate

C43H78NO8P — CID 165297636

About [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate

[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate (PubChem CID 165297636) has the molecular formula C43H78NO8P and a molecular weight of 768.07 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
• PubChem CID: 165297636
• Molecular Formula: C43H78NO8P
• Molecular Weight: 768.07 g/mol
• Exact Mass: 767.55
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-14-12-10-8-6-4-2/h10-13,16-17,19-20,41,45H,3-9,14-15,18,21-40H2,1-2H3,(H,44,46)(H,48,49)/b12-10-,13-11-,17-16-,20-19-
• InChIKey: SWCQMZZPNOKYKH-XQUOWRLLSA-N
• XLogP: 11.55
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	11.55
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)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate (CID 165297636) is [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate is CCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The InChIKey is SWCQMZZPNOKYKH-XQUOWRLLSA-N. The full InChI is InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-14-12-10-8-6-4-2/h10-13,16-17,19-20,41,45H,3-9,14-15,18,21-40H2,1-2H3,(H,44,46)(H,48,49)/b12-10-,13-11-,17-16-,20-19-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate has a molecular weight of 768.07 g/mol, XLogP of 11.55, 39 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)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate is sourced from PubChem (CID 165297636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).