(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate

C20H33O4- — CID 86289453

IUPAC(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate
SMILESCCCCCCCC[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
InChIInChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-9,11,14,17,19,23H,2-6,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,17-14+/t19-/m0/s1
InChIKeyZLHPNDMOGUYMCS-JSHAMEQDSA-M
MW337.48 g/mol
LogP4.57
Rot. Bonds16

About (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate

(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate (PubChem CID 86289453) has the molecular formula C20H33O4- and a molecular weight of 337.48 g/mol. Its IUPAC name is (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate.

Molecular Properties

Compound Name(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate
PubChem CID86289453
Molecular FormulaC20H33O4-
Molecular Weight337.48 g/mol
Exact Mass337.24
IUPAC Name(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate
SMILESCCCCCCCC[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
InChIInChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-9,11,14,17,19,23H,2-6,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,17-14+/t19-/m0/s1
InChIKeyZLHPNDMOGUYMCS-JSHAMEQDSA-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 (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate?
The IUPAC name of (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate (CID 86289453) is (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate.
What is the SMILES notation for (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate?
The canonical SMILES for (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate is CCCCCCCC[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO.
What is the InChIKey of (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate?
The InChIKey is ZLHPNDMOGUYMCS-JSHAMEQDSA-M. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-9,11,14,17,19,23H,2-6,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,17-14+/t19-/m0/s1.
What are the key properties of (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate?
(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-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 (5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate is sourced from PubChem (CID 86289453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).