[1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C38H61O8P — CID 138241744

About [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138241744) has the molecular formula C38H61O8P and a molecular weight of 676.87 g/mol. Its IUPAC name is [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138241744
• Molecular Formula: C38H61O8P
• Molecular Weight: 676.87 g/mol
• Exact Mass: 676.41
• IUPAC Name: [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCC)COP(=O)(O)O
• InChI: InChI=1S/C38H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,27,29,36H,3-4,6,9,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,29-27-
• InChIKey: QAUFTOOLMVEVHL-VPMBWMMNSA-N
• XLogP: 10.12
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138241744) is [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCC)COP(=O)(O)O.

What is the InChIKey of [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is QAUFTOOLMVEVHL-VPMBWMMNSA-N. The full InChI is InChI=1S/C38H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,27,29,36H,3-4,6,9,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,29-27-.

What are the key properties of [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 676.87 g/mol, XLogP of 10.12, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-phosphonooxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138241744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).