[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate

C43H74O5 — CID 162875490

About [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate

[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate (PubChem CID 162875490) has the molecular formula C43H74O5 and a molecular weight of 671.06 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate
• PubChem CID: 162875490
• Molecular Formula: C43H74O5
• Molecular Weight: 671.06 g/mol
• Exact Mass: 670.55
• IUPAC Name: [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate
• SMILES: CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,27,29,41,44H,3-5,7,9-11,13,15-16,20-22,24-26,28,30-40H2,1-2H3/t41-/m0/s1
• InChIKey: MLKOWSFMVFMITR-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)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate?

The IUPAC name of [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate (CID 162875490) is [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate?

The canonical SMILES for [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate is CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate?

The InChIKey is MLKOWSFMVFMITR-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,27,29,41,44H,3-5,7,9-11,13,15-16,20-22,24-26,28,30-40H2,1-2H3/t41-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate?

[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate 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)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docos-13-enoate is sourced from PubChem (CID 162875490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).