methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate

C23H34O3 — CID 100975958

About methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate

methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate (PubChem CID 100975958) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
• PubChem CID: 100975958
• Molecular Formula: C23H34O3
• Molecular Weight: 358.52 g/mol
• Exact Mass: 358.25
• IUPAC Name: methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC
• InChI: InChI=1S/C23H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-22(24)20-17-14-11-12-15-18-21-23(25)26-2/h4-5,7-8,10,12-17,19,22,24H,3,6,9,11,18,20-21H2,1-2H3/b5-4-,8-7-,13-10-,15-12-,17-14-,19-16+/t22-/m1/s1
• InChIKey: YBCMQRFOERCWAV-ZARNMISESA-N
• XLogP: 5.61
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate?

The IUPAC name of methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate (CID 100975958) is methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate.

What is the SMILES notation for methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate?

The canonical SMILES for methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC.

What is the InChIKey of methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate?

The InChIKey is YBCMQRFOERCWAV-ZARNMISESA-N. The full InChI is InChI=1S/C23H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-22(24)20-17-14-11-12-15-18-21-23(25)26-2/h4-5,7-8,10,12-17,19,22,24H,3,6,9,11,18,20-21H2,1-2H3/b5-4-,8-7-,13-10-,15-12-,17-14-,19-16+/t22-/m1/s1.

What are the key properties of methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate?

methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate has a molecular weight of 358.52 g/mol, XLogP of 5.61, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate is sourced from PubChem (CID 100975958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).