[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C35H57O8P — CID 134726062

About [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134726062) has the molecular formula C35H57O8P and a molecular weight of 636.81 g/mol. Its IUPAC name is [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134726062
• Molecular Formula: C35H57O8P
• Molecular Weight: 636.81 g/mol
• Exact Mass: 636.38
• IUPAC Name: [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C35H57O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,24,26,33H,3-4,6,8-10,13,16,19,22-23,25,27-32H2,1-2H3,(H2,38,39,40)/b7-5+,12-11+,15-14+,18-17+,21-20+,26-24+/t33-/m1/s1
• InChIKey: DBNLHBVMRBRELG-WXIMSMDWSA-N
• XLogP: 9.17
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.81
LogP ≤ 5	9.17
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-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134726062) is [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is DBNLHBVMRBRELG-WXIMSMDWSA-N. The full InChI is InChI=1S/C35H57O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,24,26,33H,3-4,6,8-10,13,16,19,22-23,25,27-32H2,1-2H3,(H2,38,39,40)/b7-5+,12-11+,15-14+,18-17+,21-20+,26-24+/t33-/m1/s1.

What are the key properties of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 636.81 g/mol, XLogP of 9.17, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134726062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).