[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C39H65O8P — CID 138216352

About [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138216352) has the molecular formula C39H65O8P and a molecular weight of 692.92 g/mol. Its IUPAC name is [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138216352
• Molecular Formula: C39H65O8P
• Molecular Weight: 692.92 g/mol
• Exact Mass: 692.44
• IUPAC Name: [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
• InChI: InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,21,23,37H,3-4,9-10,15-16,19-20,22,24-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,18-17-,23-21-
• InChIKey: NAAWIWVQRQGZMX-SFOGOALASA-N
• XLogP: 10.73
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.92
LogP ≤ 5	10.73
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138216352) is [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O.

What is the InChIKey of [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is NAAWIWVQRQGZMX-SFOGOALASA-N. The full InChI is InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,21,23,37H,3-4,9-10,15-16,19-20,22,24-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,18-17-,23-21-.

What are the key properties of [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 692.92 g/mol, XLogP of 10.73, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138216352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).