[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C35H62NO8P — CID 165193622

About [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 165193622) has the molecular formula C35H62NO8P and a molecular weight of 655.85 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 165193622
• Molecular Formula: C35H62NO8P
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.42
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C35H62NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)42-31-33(37)32-44-45(40,41)43-30-29-36-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,33,37H,3-4,6,8-9,14-15,17,19-32H2,1-2H3,(H,36,38)(H,40,41)/b7-5-,12-10-,13-11-,18-16-
• InChIKey: BZQBBEJAEAQDGJ-WBGHLPHUSA-N
• XLogP: 8.43
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	8.43
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] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 165193622) is [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is BZQBBEJAEAQDGJ-WBGHLPHUSA-N. The full InChI is InChI=1S/C35H62NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)42-31-33(37)32-44-45(40,41)43-30-29-36-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,33,37H,3-4,6,8-9,14-15,17,19-32H2,1-2H3,(H,36,38)(H,40,41)/b7-5-,12-10-,13-11-,18-16-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 655.85 g/mol, XLogP of 8.43, 31 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] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 165193622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).