[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate

C40H62O4 — CID 140740904

About [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate

[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate (PubChem CID 140740904) has the molecular formula C40H62O4 and a molecular weight of 606.93 g/mol. Its IUPAC name is [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate.

Molecular Properties

• Compound Name: [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate
• PubChem CID: 140740904
• Molecular Formula: C40H62O4
• Molecular Weight: 606.93 g/mol
• Exact Mass: 606.46
• IUPAC Name: [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OOC(=O)/C=C/C=C/C=C/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C40H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-44-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-26,28-32,34,36,38H,3-10,12,14-16,18,20-22,27,33,35,37H2,1-2H3/b13-11-,19-17-,25-23-,26-24+,30-28+,31-29-,34-32+,38-36+
• InChIKey: VOLBBBWZBRDEHU-OLVUBVBYSA-N
• XLogP: 12.28
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.93
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate?

The IUPAC name of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate (CID 140740904) is [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate.

What is the SMILES notation for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate?

The canonical SMILES for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OOC(=O)/C=C/C=C/C=C/C=C/CCCCCCCCCCC.

What is the InChIKey of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate?

The InChIKey is VOLBBBWZBRDEHU-OLVUBVBYSA-N. The full InChI is InChI=1S/C40H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-44-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-26,28-32,34,36,38H,3-10,12,14-16,18,20-22,27,33,35,37H2,1-2H3/b13-11-,19-17-,25-23-,26-24+,30-28+,31-29-,34-32+,38-36+.

What are the key properties of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate?

[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate has a molecular weight of 606.93 g/mol, XLogP of 12.28, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate is sourced from PubChem (CID 140740904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).