(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate

C22H31O6- — CID 146681086

IUPAC(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)[O-])OO)OO
InChIInChI=1S/C22H32O6/c1-2-3-4-5-6-10-15-20(27-25)16-11-7-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3-4,6-13,16-17,20-21,25-26H,2,5,14-15,18-19H2,1H3,(H,23,24)/p-1/b4-3-,8-7-,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
InChIKeyLWOCSKALTQGXLZ-VDBKHXQVSA-M
MW391.48 g/mol
LogP4.15
Rot. Bonds16

About (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate

(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate (PubChem CID 146681086) has the molecular formula C22H31O6- and a molecular weight of 391.48 g/mol. Its IUPAC name is (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate.

Molecular Properties

Compound Name(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate
PubChem CID146681086
Molecular FormulaC22H31O6-
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)[O-])OO)OO
InChIInChI=1S/C22H32O6/c1-2-3-4-5-6-10-15-20(27-25)16-11-7-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3-4,6-13,16-17,20-21,25-26H,2,5,14-15,18-19H2,1H3,(H,23,24)/p-1/b4-3-,8-7-,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
InChIKeyLWOCSKALTQGXLZ-VDBKHXQVSA-M
XLogP4.15
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate with MolForge

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Related Compounds

(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosa-4,7,11,13,16,19-hexaenoate
CID 122391315
(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 131983349
(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate
CID 146681088
14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
CID 162821597
calcium bis((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate)
CID 102375877
(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
CID 86289458
11-(diphosphanyloxy)-18-phosphanyloxytricosa-5,8,12,14,16,20-hexaen-2-one
CID 90985797
(8Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-8,10,13,15,19-pentaenoic acid
CID 121295244
14-hydroxy-7-methoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123664442
carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene
CID 88652465
(9Z,13E,15E)-12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 5282865
12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 78382137

Frequently Asked Questions

What is the IUPAC name of (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate?
The IUPAC name of (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate (CID 146681086) is (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate.
What is the SMILES notation for (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate?
The canonical SMILES for (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate is CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)[O-])OO)OO.
What is the InChIKey of (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate?
The InChIKey is LWOCSKALTQGXLZ-VDBKHXQVSA-M. The full InChI is InChI=1S/C22H32O6/c1-2-3-4-5-6-10-15-20(27-25)16-11-7-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3-4,6-13,16-17,20-21,25-26H,2,5,14-15,18-19H2,1H3,(H,23,24)/p-1/b4-3-,8-7-,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1.
What are the key properties of (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate?
(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate has a molecular weight of 391.48 g/mol, XLogP of 4.15, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate is sourced from PubChem (CID 146681086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).