1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate

C37H64O4 — CID 88562121

About 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate

1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate (PubChem CID 88562121) has the molecular formula C37H64O4 and a molecular weight of 572.92 g/mol. Its IUPAC name is 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
• PubChem CID: 88562121
• Molecular Formula: C37H64O4
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.48
• IUPAC Name: 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H64O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(39)41-35(3)34-40-36(38)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h8,10,14,16,19,21,25,27,35H,4-7,9,11-13,15,17-18,20,22-24,26,28-34H2,1-3H3/b10-8+,16-14+,21-19+,27-25+
• InChIKey: ILFTWEHTZUUJNW-JWBJBIEXSA-N
• XLogP: 11.31
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate?

The IUPAC name of 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate (CID 88562121) is 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate.

What is the SMILES notation for 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate?

The canonical SMILES for 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate?

The InChIKey is ILFTWEHTZUUJNW-JWBJBIEXSA-N. The full InChI is InChI=1S/C37H64O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(39)41-35(3)34-40-36(38)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h8,10,14,16,19,21,25,27,35H,4-7,9,11-13,15,17-18,20,22-24,26,28-34H2,1-3H3/b10-8+,16-14+,21-19+,27-25+.

What are the key properties of 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate?

1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate has a molecular weight of 572.92 g/mol, XLogP of 11.31, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate is sourced from PubChem (CID 88562121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).