[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate

C43H74O5 — CID 163078626

About [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate

[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate (PubChem CID 163078626) has the molecular formula C43H74O5 and a molecular weight of 671.06 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate
• PubChem CID: 163078626
• Molecular Formula: C43H74O5
• Molecular Weight: 671.06 g/mol
• Exact Mass: 670.55
• IUPAC Name: [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate
• SMILES: CCCCCC=CCC=CCC=CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C43H74O5/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/h11-14,17-19,23,28,30,41,44H,3-10,15-16,20-22,24-27,29,31-40H2,1-2H3/t41-/m0/s1
• InChIKey: RQWLSMTYYCMIJQ-RWYGWLOXSA-N
• XLogP: 12.40
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.06
LogP ≤ 5	12.40
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-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate?

The IUPAC name of [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate (CID 163078626) is [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate?

The canonical SMILES for [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate is CCCCCC=CCC=CCC=CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate?

The InChIKey is RQWLSMTYYCMIJQ-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H74O5/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/h11-14,17-19,23,28,30,41,44H,3-10,15-16,20-22,24-27,29,31-40H2,1-2H3/t41-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate?

[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate has a molecular weight of 671.06 g/mol, XLogP of 12.40, 35 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-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate is sourced from PubChem (CID 163078626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).