methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate

C23H34O5 — CID 175821794

About methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate

methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate (PubChem CID 175821794) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

• Compound Name: methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate
• PubChem CID: 175821794
• Molecular Formula: C23H34O5
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.24
• IUPAC Name: methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate
• SMILES: CCCCC[C@@H](O)CCC/C=C\C=C\C=C(O)/C(O)=C/C=C\C=C\C(=O)OC
• InChI: InChI=1S/C23H34O5/c1-3-4-10-15-20(24)16-11-7-5-6-8-12-17-21(25)22(26)18-13-9-14-19-23(27)28-2/h5-6,8-9,12-14,17-20,24-26H,3-4,7,10-11,15-16H2,1-2H3/b6-5-,12-8+,13-9-,19-14+,21-17+,22-18-/t20-/m1/s1
• InChIKey: YKKFDFAIESRGNQ-ABIWFPOVSA-N
• XLogP: 5.38
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate?

The IUPAC name of methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate (CID 175821794) is methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate.

What is the SMILES notation for methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate?

The canonical SMILES for methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate is CCCCC[C@@H](O)CCC/C=C\C=C\C=C(O)/C(O)=C/C=C\C=C\C(=O)OC.

What is the InChIKey of methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate?

The InChIKey is YKKFDFAIESRGNQ-ABIWFPOVSA-N. The full InChI is InChI=1S/C23H34O5/c1-3-4-10-15-20(24)16-11-7-5-6-8-12-17-21(25)22(26)18-13-9-14-19-23(27)28-2/h5-6,8-9,12-14,17-20,24-26H,3-4,7,10-11,15-16H2,1-2H3/b6-5-,12-8+,13-9-,19-14+,21-17+,22-18-/t20-/m1/s1.

What are the key properties of methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate?

methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 390.52 g/mol, XLogP of 5.38, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 175821794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).