[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C33H59O9P — CID 156966093

About [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156966093) has the molecular formula C33H59O9P and a molecular weight of 630.80 g/mol. Its IUPAC name is [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156966093
• Molecular Formula: C33H59O9P
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.39
• IUPAC Name: [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C33H59O9P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-24-30(34)25-23-27-33(36)42-31(29-41-43(37,38)39)28-40-32(35)26-22-20-17-10-8-6-4-2/h14-15,18-19,21,24,30-31,34H,3-13,16-17,20,22-23,25-29H2,1-2H3,(H2,37,38,39)/b15-14+,19-18+,24-21+/t30?,31-/m1/s1
• InChIKey: XDJSWQQFLRPOBV-FFBOTBFSSA-N
• XLogP: 8.03
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.80
LogP ≤ 5	8.03
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)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156966093) is [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is XDJSWQQFLRPOBV-FFBOTBFSSA-N. The full InChI is InChI=1S/C33H59O9P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-24-30(34)25-23-27-33(36)42-31(29-41-43(37,38)39)28-40-32(35)26-22-20-17-10-8-6-4-2/h14-15,18-19,21,24,30-31,34H,3-13,16-17,20,22-23,25-29H2,1-2H3,(H2,37,38,39)/b15-14+,19-18+,24-21+/t30?,31-/m1/s1.

What are the key properties of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 630.80 g/mol, XLogP of 8.03, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156966093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).