[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate

C45H81O8P — CID 131822246

About [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate

[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 131822246) has the molecular formula C45H81O8P and a molecular weight of 781.11 g/mol. Its IUPAC name is [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 131822246
• Molecular Formula: C45H81O8P
• Molecular Weight: 781.11 g/mol
• Exact Mass: 780.57
• IUPAC Name: [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,43H,3-11,13,15-16,21-24,26,28-42H2,1-2H3,(H2,48,49,50)/b14-12-,19-17-,20-18-,27-25-/t43-/m1/s1
• InChIKey: VVXZBBOLHXYSNC-HKAPFVBFSA-N
• XLogP: 13.52
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.11
LogP ≤ 5	13.52
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 [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate (CID 131822246) is [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is VVXZBBOLHXYSNC-HKAPFVBFSA-N. The full InChI is InChI=1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,43H,3-11,13,15-16,21-24,26,28-42H2,1-2H3,(H2,48,49,50)/b14-12-,19-17-,20-18-,27-25-/t43-/m1/s1.

What are the key properties of [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate?

[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 781.11 g/mol, XLogP of 13.52, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 131822246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).