[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C45H75O8P — CID 138248654

About [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 138248654) has the molecular formula C45H75O8P and a molecular weight of 775.06 g/mol. Its IUPAC name is [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 138248654
• Molecular Formula: C45H75O8P
• Molecular Weight: 775.06 g/mol
• Exact Mass: 774.52
• IUPAC Name: [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
• InChI: InChI=1S/C45H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,27,29,43H,3-4,9-10,15-16,19,22-26,28,30-42H2,1-2H3,(H2,48,49,50)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,29-27-
• InChIKey: QWTDRTPZEOERHR-PDRHVHDISA-N
• XLogP: 12.85
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.06
LogP ≤ 5	12.85
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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 138248654) is [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is QWTDRTPZEOERHR-PDRHVHDISA-N. The full InChI is InChI=1S/C45H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,27,29,43H,3-4,9-10,15-16,19,22-26,28,30-42H2,1-2H3,(H2,48,49,50)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,29-27-.

What are the key properties of [1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-phosphonooxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 775.06 g/mol, XLogP of 12.85, 37 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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 138248654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).