(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate

C20H33O4- — CID 146014762

IUPAC(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate
SMILESCCCCCC(/C=C/C=C\C/C=C\CCCCCCC(=O)[O-])OO
InChIInChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+
InChIKeyIUXBNSNRPLXHER-RHDCIPCHSA-M
MW337.48 g/mol
LogP4.57
Rot. Bonds16

About (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate

(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate (PubChem CID 146014762) has the molecular formula C20H33O4- and a molecular weight of 337.48 g/mol. Its IUPAC name is (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate.

Molecular Properties

Compound Name(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate
PubChem CID146014762
Molecular FormulaC20H33O4-
Molecular Weight337.48 g/mol
Exact Mass337.24
IUPAC Name(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate
SMILESCCCCCC(/C=C/C=C\C/C=C\CCCCCCC(=O)[O-])OO
InChIInChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+
InChIKeyIUXBNSNRPLXHER-RHDCIPCHSA-M
XLogP4.57
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate?
The IUPAC name of (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate (CID 146014762) is (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate.
What is the SMILES notation for (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate?
The canonical SMILES for (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate is CCCCCC(/C=C/C=C\C/C=C\CCCCCCC(=O)[O-])OO.
What is the InChIKey of (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate?
The InChIKey is IUXBNSNRPLXHER-RHDCIPCHSA-M. The full InChI is InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+.
What are the key properties of (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate?
(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate has a molecular weight of 337.48 g/mol, XLogP of 4.57, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoate is sourced from PubChem (CID 146014762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).