[1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C39H69O8P — CID 138315507

About [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 138315507) has the molecular formula C39H69O8P and a molecular weight of 696.95 g/mol. Its IUPAC name is [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 138315507
• Molecular Formula: C39H69O8P
• Molecular Weight: 696.95 g/mol
• Exact Mass: 696.47
• IUPAC Name: [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36H2,1-2H3,(H2,42,43,44)/b12-10-,13-11-,17-16-,20-19-
• InChIKey: ZPEYUIZMNKGTRZ-XQUOWRLLSA-N
• XLogP: 11.18
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.95
LogP ≤ 5	11.18
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)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 138315507) is [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is ZPEYUIZMNKGTRZ-XQUOWRLLSA-N. The full InChI is InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36H2,1-2H3,(H2,42,43,44)/b12-10-,13-11-,17-16-,20-19-.

What are the key properties of [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 696.95 g/mol, XLogP of 11.18, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 138315507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).