[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C36H65O9P — CID 156970340

About [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 156970340) has the molecular formula C36H65O9P and a molecular weight of 672.88 g/mol. Its IUPAC name is [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• PubChem CID: 156970340
• Molecular Formula: C36H65O9P
• Molecular Weight: 672.88 g/mol
• Exact Mass: 672.44
• IUPAC Name: [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C36H65O9P/c1-4-6-7-8-11-16-21-26-33(37)27-22-17-14-19-23-28-35(38)43-30-34(31-44-46(40,41)42)45-36(39)29-24-18-13-10-9-12-15-20-25-32(3)5-2/h6-7,11,16,21,26,32-34,37H,4-5,8-10,12-15,17-20,22-25,27-31H2,1-3H3,(H2,40,41,42)/b7-6+,16-11+,26-21+/t32?,33?,34-/m1/s1
• InChIKey: CFLRNFKNGKANDJ-BWCKEYPTSA-N
• XLogP: 9.06
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.88
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The IUPAC name of [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 156970340) is [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

What is the SMILES notation for [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The canonical SMILES for [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The InChIKey is CFLRNFKNGKANDJ-BWCKEYPTSA-N. The full InChI is InChI=1S/C36H65O9P/c1-4-6-7-8-11-16-21-26-33(37)27-22-17-14-19-23-28-35(38)43-30-34(31-44-46(40,41)42)45-36(39)29-24-18-13-10-9-12-15-20-25-32(3)5-2/h6-7,11,16,21,26,32-34,37H,4-5,8-10,12-15,17-20,22-25,27-31H2,1-3H3,(H2,40,41,42)/b7-6+,16-11+,26-21+/t32?,33?,34-/m1/s1.

What are the key properties of [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 672.88 g/mol, XLogP of 9.06, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 156970340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).