(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid

C20H32O6 — CID 5283181

IUPAC(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid
SMILESCCCCCC(/C=C/C=C\C=C/C(C/C=C\CCCC(=O)O)OO)OO
InChIInChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/b5-4-,11-6-,14-9+,15-10-
InChIKeyCXDIKCDVBUPCCG-CJTBBFCXSA-N
MW368.47 g/mol
LogP5.15
Rot. Bonds16

About (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid

(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid (PubChem CID 5283181) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid.

Molecular Properties

Compound Name(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid
PubChem CID5283181
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid
SMILESCCCCCC(/C=C/C=C\C=C/C(C/C=C\CCCC(=O)O)OO)OO
InChIInChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/b5-4-,11-6-,14-9+,15-10-
InChIKeyCXDIKCDVBUPCCG-CJTBBFCXSA-N
XLogP5.15
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid with MolForge

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Related Compounds

(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
CID 5283174
(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
CID 86289456
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 78382137
(9Z,13E,15E)-12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 5282865

Frequently Asked Questions

What is the IUPAC name of (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid?
The IUPAC name of (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid (CID 5283181) is (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid.
What is the SMILES notation for (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid?
The canonical SMILES for (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid is CCCCCC(/C=C/C=C\C=C/C(C/C=C\CCCC(=O)O)OO)OO.
What is the InChIKey of (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid?
The InChIKey is CXDIKCDVBUPCCG-CJTBBFCXSA-N. The full InChI is InChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/b5-4-,11-6-,14-9+,15-10-.
What are the key properties of (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid?
(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid has a molecular weight of 368.47 g/mol, XLogP of 5.15, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid is sourced from PubChem (CID 5283181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).