[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate

C39H68O5 — CID 134754178

About [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate

[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134754178) has the molecular formula C39H68O5 and a molecular weight of 616.97 g/mol. Its IUPAC name is [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134754178
• Molecular Formula: C39H68O5
• Molecular Weight: 616.97 g/mol
• Exact Mass: 616.51
• IUPAC Name: [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,37,40H,3-10,12,15,19,21,23-36H2,1-2H3/b13-11+,16-14+,18-17+,22-20+/t37-/m0/s1
• InChIKey: NYQKJGFMVCFYDN-IEAOQVHDSA-N
• XLogP: 11.06
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.97
LogP ≤ 5	11.06
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-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The IUPAC name of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134754178) is [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCCCC.

What is the InChIKey of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The InChIKey is NYQKJGFMVCFYDN-IEAOQVHDSA-N. The full InChI is InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,37,40H,3-10,12,15,19,21,23-36H2,1-2H3/b13-11+,16-14+,18-17+,22-20+/t37-/m0/s1.

What are the key properties of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate has a molecular weight of 616.97 g/mol, XLogP of 11.06, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate is sourced from PubChem (CID 134754178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).