[(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

C37H65O8P — CID 134742809

About [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

[(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (PubChem CID 134742809) has the molecular formula C37H65O8P and a molecular weight of 668.89 g/mol. Its IUPAC name is [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• PubChem CID: 134742809
• Molecular Formula: C37H65O8P
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.44
• IUPAC Name: [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,22,24,35H,3-10,12,15,19-21,23,25-34H2,1-2H3,(H2,40,41,42)/b13-11+,16-14+,18-17+,24-22+/t35-/m1/s1
• InChIKey: JYOCUILAZUIHCV-OKRAZMICSA-N
• XLogP: 10.40
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	10.40
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-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (CID 134742809) is [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The InChIKey is JYOCUILAZUIHCV-OKRAZMICSA-N. The full InChI is InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,22,24,35H,3-10,12,15,19-21,23,25-34H2,1-2H3,(H2,40,41,42)/b13-11+,16-14+,18-17+,24-22+/t35-/m1/s1.

What are the key properties of [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

[(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate has a molecular weight of 668.89 g/mol, XLogP of 10.40, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 134742809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).