[(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate

C43H66O5 — CID 163085291

About [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate

[(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 163085291) has the molecular formula C43H66O5 and a molecular weight of 663.00 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 163085291
• Molecular Formula: C43H66O5
• Molecular Weight: 663.00 g/mol
• Exact Mass: 662.49
• IUPAC Name: [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCC=CCC=CCC
• InChI: InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27,31,33,41,44H,3-4,9-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/t41-/m0/s1
• InChIKey: VWVKSXGRTNEJFD-RWYGWLOXSA-N
• XLogP: 11.50
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.00
LogP ≤ 5	11.50
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)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate (CID 163085291) is [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCC=CCC=CCC.

What is the InChIKey of [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is VWVKSXGRTNEJFD-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27,31,33,41,44H,3-4,9-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/t41-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

[(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 663.00 g/mol, XLogP of 11.50, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 163085291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).