(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

C41H70O6 — CID 11621640

About (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate (PubChem CID 11621640) has the molecular formula C41H70O6 and a molecular weight of 659.01 g/mol. Its IUPAC name is (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 11621640
• Molecular Formula: C41H70O6
• Molecular Weight: 659.01 g/mol
• Exact Mass: 658.52
• IUPAC Name: (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H70O6/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-41(44)47-39(36-45-38(3)42)37-46-40(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21,23,39H,4-5,7,9-11,13,15-17,20,22,24-37H2,1-3H3/b8-6+,14-12+,19-18+,23-21+
• InChIKey: QEHNGQLLFMEKNW-ALNOKNKVSA-N
• XLogP: 11.63
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.01
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate (CID 11621640) is (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate?

The InChIKey is QEHNGQLLFMEKNW-ALNOKNKVSA-N. The full InChI is InChI=1S/C41H70O6/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-41(44)47-39(36-45-38(3)42)37-46-40(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21,23,39H,4-5,7,9-11,13,15-17,20,22,24-37H2,1-3H3/b8-6+,14-12+,19-18+,23-21+.

What are the key properties of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate?

(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate has a molecular weight of 659.01 g/mol, XLogP of 11.63, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 11621640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).