17-hydroperoxydocosa-7,16,19-trienoic acid

C22H38O4 — CID 76579495

IUPAC17-hydroperoxydocosa-7,16,19-trienoic acid
SMILESCCC=CCC(=CCCCCCCCC=CCCCCCC(=O)O)OO
InChIInChI=1S/C22H38O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,6,8,15,19,25H,2,4-5,7,9-14,16-18,20H2,1H3,(H,23,24)
InChIKeyREQSGFNZJUTFLK-UHFFFAOYSA-N
MW366.54 g/mol
LogP7.04
Rot. Bonds18

About 17-hydroperoxydocosa-7,16,19-trienoic acid

17-hydroperoxydocosa-7,16,19-trienoic acid (PubChem CID 76579495) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 17-hydroperoxydocosa-7,16,19-trienoic acid.

Molecular Properties

Compound Name17-hydroperoxydocosa-7,16,19-trienoic acid
PubChem CID76579495
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name17-hydroperoxydocosa-7,16,19-trienoic acid
SMILESCCC=CCC(=CCCCCCCCC=CCCCCCC(=O)O)OO
InChIInChI=1S/C22H38O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,6,8,15,19,25H,2,4-5,7,9-14,16-18,20H2,1H3,(H,23,24)
InChIKeyREQSGFNZJUTFLK-UHFFFAOYSA-N
XLogP7.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(5Z,8Z,11Z,14E,17Z)-15-hydroperoxyicosa-5,8,11,14,17-pentaenoic acid
CID 131888630
12-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 74329379
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
CID 87067082
CID 87067082
(3E,9E,17E)-icosa-3,9,17-trienoic acid
CID 166679790

Frequently Asked Questions

What is the IUPAC name of 17-hydroperoxydocosa-7,16,19-trienoic acid?
The IUPAC name of 17-hydroperoxydocosa-7,16,19-trienoic acid (CID 76579495) is 17-hydroperoxydocosa-7,16,19-trienoic acid.
What is the SMILES notation for 17-hydroperoxydocosa-7,16,19-trienoic acid?
The canonical SMILES for 17-hydroperoxydocosa-7,16,19-trienoic acid is CCC=CCC(=CCCCCCCCC=CCCCCCC(=O)O)OO.
What is the InChIKey of 17-hydroperoxydocosa-7,16,19-trienoic acid?
The InChIKey is REQSGFNZJUTFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,6,8,15,19,25H,2,4-5,7,9-14,16-18,20H2,1H3,(H,23,24).
What are the key properties of 17-hydroperoxydocosa-7,16,19-trienoic acid?
17-hydroperoxydocosa-7,16,19-trienoic acid has a molecular weight of 366.54 g/mol, XLogP of 7.04, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroperoxydocosa-7,16,19-trienoic acid is sourced from PubChem (CID 76579495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).