[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C36H63O10P — CID 156970183

About [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156970183) has the molecular formula C36H63O10P and a molecular weight of 686.86 g/mol. Its IUPAC name is [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156970183
• Molecular Formula: C36H63O10P
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.42
• IUPAC Name: [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)O
• InChI: InChI=1S/C36H63O10P/c1-4-6-7-8-12-17-23-32(37)24-18-14-15-19-25-33(38)26-21-28-36(40)46-34(30-45-47(41,42)43)29-44-35(39)27-20-13-10-9-11-16-22-31(3)5-2/h12,14-15,17-19,24-25,31-34,37-38H,4-11,13,16,20-23,26-30H2,1-3H3,(H2,41,42,43)/b15-14+,17-12-,24-18+,25-19-/t31?,32-,33-,34+/m0/s1
• InChIKey: CLJVJBAMULUCCQ-UFBFEMNSSA-N
• XLogP: 7.80
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156970183) is [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is CLJVJBAMULUCCQ-UFBFEMNSSA-N. The full InChI is InChI=1S/C36H63O10P/c1-4-6-7-8-12-17-23-32(37)24-18-14-15-19-25-33(38)26-21-28-36(40)46-34(30-45-47(41,42)43)29-44-35(39)27-20-13-10-9-11-16-22-31(3)5-2/h12,14-15,17-19,24-25,31-34,37-38H,4-11,13,16,20-23,26-30H2,1-3H3,(H2,41,42,43)/b15-14+,17-12-,24-18+,25-19-/t31?,32-,33-,34+/m0/s1.

What are the key properties of [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 686.86 g/mol, XLogP of 7.80, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156970183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).