10-hydroperoxydocosa-2,4,6,8-tetraenoic acid

C22H36O4 — CID 169110902

IUPAC10-hydroperoxydocosa-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCCC(C=CC=CC=CC=CC(=O)O)OO
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-12-15-18-21(26-25)19-16-13-10-11-14-17-20-22(23)24/h10-11,13-14,16-17,19-21,25H,2-9,12,15,18H2,1H3,(H,23,24)
InChIKeyDJSWQSUQDBZCNR-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.47
Rot. Bonds17

About 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid

10-hydroperoxydocosa-2,4,6,8-tetraenoic acid (PubChem CID 169110902) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name10-hydroperoxydocosa-2,4,6,8-tetraenoic acid
PubChem CID169110902
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name10-hydroperoxydocosa-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCCC(C=CC=CC=CC=CC(=O)O)OO
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-12-15-18-21(26-25)19-16-13-10-11-14-17-20-22(23)24/h10-11,13-14,16-17,19-21,25H,2-9,12,15,18H2,1H3,(H,23,24)
InChIKeyDJSWQSUQDBZCNR-UHFFFAOYSA-N
XLogP6.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z,6E,8E,10Z,12E)-14-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 70674061
11-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 91259730
(13S)-13-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 56627844
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
(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
15-hydroperoxyicosa-2,4-dienoic acid
CID 123617978
(9R)-9-hydroperoxyoctadeca-2,4-dienoic acid
CID 91301274
(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid
CID 5283181
(3E,5S)-5-hydroperoxydeca-1,3-diene
CID 14901528
(2E,4E,6Z,8E,10E,12E)-7,14-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 87235348

Frequently Asked Questions

What is the IUPAC name of 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid?
The IUPAC name of 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid (CID 169110902) is 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid?
The canonical SMILES for 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid is CCCCCCCCCCCCC(C=CC=CC=CC=CC(=O)O)OO.
What is the InChIKey of 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid?
The InChIKey is DJSWQSUQDBZCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-12-15-18-21(26-25)19-16-13-10-11-14-17-20-22(23)24/h10-11,13-14,16-17,19-21,25H,2-9,12,15,18H2,1H3,(H,23,24).
What are the key properties of 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid?
10-hydroperoxydocosa-2,4,6,8-tetraenoic acid has a molecular weight of 364.53 g/mol, XLogP of 6.47, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroperoxydocosa-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 169110902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).