(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate

C22H33O4- — CID 122198249

IUPAC(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate
SMILESCC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-])OO
InChIInChI=1S/C22H34O4/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/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+
InChIKeyPQYYUXHETXYOCV-UCMLWGQMSA-M
MW361.50 g/mol
LogP4.91
Rot. Bonds16

About (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate

(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate (PubChem CID 122198249) has the molecular formula C22H33O4- and a molecular weight of 361.50 g/mol. Its IUPAC name is (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate.

Molecular Properties

Compound Name(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate
PubChem CID122198249
Molecular FormulaC22H33O4-
Molecular Weight361.50 g/mol
Exact Mass361.24
IUPAC Name(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate
SMILESCC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-])OO
InChIInChI=1S/C22H34O4/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/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+
InChIKeyPQYYUXHETXYOCV-UCMLWGQMSA-M
XLogP4.91
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 5312830
15(S)-Hpete
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13(S)-Hpode
CID 5280720
12S-HpETE
CID 5280892
9-hydroxy-10E,12Z-octadecadienoic acid
CID 5282944
(9Z,11E,13S)-13-Hydroxyoctadeca-9,11-Dienoic Acid
CID 6443013
9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, (9Z,12R)-
CID 5354171
(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 5497123
13-HOTrE
CID 10469728
8,15-Dihete
CID 53480358
13-Hode
CID 5282947

Frequently Asked Questions

What is the IUPAC name of (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate?
The IUPAC name of (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate (CID 122198249) is (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate.
What is the SMILES notation for (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate?
The canonical SMILES for (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate is CC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-])OO.
What is the InChIKey of (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate?
The InChIKey is PQYYUXHETXYOCV-UCMLWGQMSA-M. The full InChI is InChI=1S/C22H34O4/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/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+.
What are the key properties of (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate?
(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate has a molecular weight of 361.50 g/mol, XLogP of 4.91, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate is sourced from PubChem (CID 122198249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).