2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate

C25H40O6 — CID 118040687

About 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate

2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate (PubChem CID 118040687) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate
• PubChem CID: 118040687
• Molecular Formula: C25H40O6
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.28
• IUPAC Name: 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCCCC(=O)OCC(O)CO)OO
• InChI: InChI=1S/C25H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-24(31-29)19-16-14-17-20-25(28)30-22-23(27)21-26/h3-4,6-7,9-10,12-13,15,18,23-24,26-27,29H,2,5,8,11,14,16-17,19-22H2,1H3/b4-3-,7-6-,10-9-,13-12-,18-15+
• InChIKey: INDIWYDDZRRBRB-FHMCMKDHSA-N
• XLogP: 5.05
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate?

The IUPAC name of 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate (CID 118040687) is 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate.

What is the SMILES notation for 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate?

The canonical SMILES for 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCCCC(=O)OCC(O)CO)OO.

What is the InChIKey of 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate?

The InChIKey is INDIWYDDZRRBRB-FHMCMKDHSA-N. The full InChI is InChI=1S/C25H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-24(31-29)19-16-14-17-20-25(28)30-22-23(27)21-26/h3-4,6-7,9-10,12-13,15,18,23-24,26-27,29H,2,5,8,11,14,16-17,19-22H2,1H3/b4-3-,7-6-,10-9-,13-12-,18-15+.

What are the key properties of 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate?

2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate has a molecular weight of 436.59 g/mol, XLogP of 5.05, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate is sourced from PubChem (CID 118040687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).