14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid

C22H34O4 — CID 162821597

IUPAC14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
SMILESCCC=CCC=CCC(C=CC=CCC=CCCCCCC(=O)O)OO
InChIInChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)
InChIKeyXHMXFEYXNLBDKE-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.24
Rot. Bonds16

About 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid

14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid (PubChem CID 162821597) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid.

Molecular Properties

Compound Name14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
PubChem CID162821597
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
SMILESCCC=CCC=CCC(C=CC=CCC=CCCCCCC(=O)O)OO
InChIInChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)
InChIKeyXHMXFEYXNLBDKE-UHFFFAOYSA-N
XLogP6.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(8Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-8,10,13,15,19-pentaenoic acid
CID 121295244
12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 78382137
(9E,11E,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 6440263
(9Z,13E,15E)-12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 5282865
(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 101044248
(13R)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 71355571
(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
(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 131983349
(10R)-10-hydroxydocosa-7,11,13,16,19-pentaenoic acid
CID 71446611
(8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-8,11,13,17-tetraenoic acid
CID 118042403
carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene
CID 88652465

Frequently Asked Questions

What is the IUPAC name of 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid?
The IUPAC name of 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid (CID 162821597) is 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid.
What is the SMILES notation for 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid?
The canonical SMILES for 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid is CCC=CCC=CCC(C=CC=CCC=CCCCCCC(=O)O)OO.
What is the InChIKey of 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid?
The InChIKey is XHMXFEYXNLBDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24).
What are the key properties of 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid?
14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid has a molecular weight of 362.51 g/mol, XLogP of 6.24, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid is sourced from PubChem (CID 162821597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).