[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C36H58O5 — CID 134768017

About [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134768017) has the molecular formula C36H58O5 and a molecular weight of 570.86 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134768017
• Molecular Formula: C36H58O5
• Molecular Weight: 570.86 g/mol
• Exact Mass: 570.43
• IUPAC Name: [(2S)-1-hydroxy-3-undecanoyloxypropan-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](CO)COC(=O)CCCCCCCCCC
• InChI: InChI=1S/C36H58O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,25,27,34,37H,3-4,6,8-10,12,14,17,20,23-24,26,28-33H2,1-2H3/b7-5+,13-11+,16-15+,19-18+,22-21+,27-25+/t34-/m0/s1
• InChIKey: STQLWHTVMSYBDF-UBQQAGQJSA-N
• XLogP: 9.44
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.86
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134768017) is [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

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

The canonical SMILES for [(2S)-1-hydroxy-3-undecanoyloxypropan-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](CO)COC(=O)CCCCCCCCCC.

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

The InChIKey is STQLWHTVMSYBDF-UBQQAGQJSA-N. The full InChI is InChI=1S/C36H58O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,25,27,34,37H,3-4,6,8-10,12,14,17,20,23-24,26,28-33H2,1-2H3/b7-5+,13-11+,16-15+,19-18+,22-21+,27-25+/t34-/m0/s1.

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

[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 570.86 g/mol, XLogP of 9.44, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134768017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).