[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate

C36H64NO8P — CID 165183552

About [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate

[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate (PubChem CID 165183552) has the molecular formula C36H64NO8P and a molecular weight of 669.88 g/mol. Its IUPAC name is [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
• PubChem CID: 165183552
• Molecular Formula: C36H64NO8P
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.44
• IUPAC Name: [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C36H64NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,34,38H,3-4,6,8-10,15-16,19-33H2,1-2H3,(H,37,39)(H,41,42)/b7-5-,13-11-,14-12-,18-17-
• InChIKey: ALMCCHVHASBZLV-JLKQYBQHSA-N
• XLogP: 8.82
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	8.82
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-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?

The IUPAC name of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate (CID 165183552) is [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate.

What is the SMILES notation for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?

The canonical SMILES for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?

The InChIKey is ALMCCHVHASBZLV-JLKQYBQHSA-N. The full InChI is InChI=1S/C36H64NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,34,38H,3-4,6,8-10,15-16,19-33H2,1-2H3,(H,37,39)(H,41,42)/b7-5-,13-11-,14-12-,18-17-.

What are the key properties of [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?

[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate has a molecular weight of 669.88 g/mol, XLogP of 8.82, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165183552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).