ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate

C27H44O2 — CID 53482566

About ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate

ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate (PubChem CID 53482566) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate.

Molecular Properties

• Compound Name: ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
• PubChem CID: 53482566
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
• SMILES: CCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C27H44O2/c1-8-29-27(28)21-26(7)20-12-19-25(6)18-11-17-24(5)16-10-15-23(4)14-9-13-22(2)3/h13,15,17,19,21H,8-12,14,16,18,20H2,1-7H3/b23-15+,24-17+,25-19+,26-21+
• InChIKey: SLKJYBQLTAFYHI-JGLIHWJYSA-N
• XLogP: 8.42
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate?

The IUPAC name of ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate (CID 53482566) is ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate.

What is the SMILES notation for ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate?

The canonical SMILES for ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate is CCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate?

The InChIKey is SLKJYBQLTAFYHI-JGLIHWJYSA-N. The full InChI is InChI=1S/C27H44O2/c1-8-29-27(28)21-26(7)20-12-19-25(6)18-11-17-24(5)16-10-15-23(4)14-9-13-22(2)3/h13,15,17,19,21H,8-12,14,16,18,20H2,1-7H3/b23-15+,24-17+,25-19+,26-21+.

What are the key properties of ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate?

ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate has a molecular weight of 400.65 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate is sourced from PubChem (CID 53482566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).