(8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate

C20H33O4- — CID 122391305

IUPAC(8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\C=C\[C@@H](CCCCCCC(=O)[O-])OO
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-10,13,16,19,23H,2-5,8,11-12,14-15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-13+/t19-/m0/s1
InChIKeyFPEWUPLSXZKPMU-NAFMLRNLSA-M
MW337.48 g/mol
LogP4.57
Rot. Bonds16

About (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate

(8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate (PubChem CID 122391305) has the molecular formula C20H33O4- and a molecular weight of 337.48 g/mol. Its IUPAC name is (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate.

Molecular Properties

Compound Name(8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate
PubChem CID122391305
Molecular FormulaC20H33O4-
Molecular Weight337.48 g/mol
Exact Mass337.24
IUPAC Name(8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\C=C\[C@@H](CCCCCCC(=O)[O-])OO
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-10,13,16,19,23H,2-5,8,11-12,14-15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-13+/t19-/m0/s1
InChIKeyFPEWUPLSXZKPMU-NAFMLRNLSA-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 (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate?
The IUPAC name of (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate (CID 122391305) is (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate.
What is the SMILES notation for (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate?
The canonical SMILES for (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate is CCCCC/C=C\C/C=C\C=C\[C@@H](CCCCCCC(=O)[O-])OO.
What is the InChIKey of (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate?
The InChIKey is FPEWUPLSXZKPMU-NAFMLRNLSA-M. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-10,13,16,19,23H,2-5,8,11-12,14-15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-13+/t19-/m0/s1.
What are the key properties of (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate?
(8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-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 (8R,9E,11Z,14Z)-8-hydroperoxyicosa-9,11,14-trienoate is sourced from PubChem (CID 122391305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).