(11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate

C20H35O4- — CID 139036273

IUPAC(11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate
SMILESCCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)[O-])OO
InChIInChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b11-9-,17-14+/t19-/m0/s1
InChIKeyKEXNVBSLXJLOPR-XMSPSUPSSA-M
MW339.50 g/mol
LogP4.80
Rot. Bonds17

About (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate

(11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate (PubChem CID 139036273) has the molecular formula C20H35O4- and a molecular weight of 339.50 g/mol. Its IUPAC name is (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate.

Molecular Properties

Compound Name(11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate
PubChem CID139036273
Molecular FormulaC20H35O4-
Molecular Weight339.50 g/mol
Exact Mass339.25
IUPAC Name(11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate
SMILESCCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)[O-])OO
InChIInChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b11-9-,17-14+/t19-/m0/s1
InChIKeyKEXNVBSLXJLOPR-XMSPSUPSSA-M
XLogP4.80
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate?
The IUPAC name of (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate (CID 139036273) is (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate.
What is the SMILES notation for (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate?
The canonical SMILES for (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate is CCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)[O-])OO.
What is the InChIKey of (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate?
The InChIKey is KEXNVBSLXJLOPR-XMSPSUPSSA-M. The full InChI is InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b11-9-,17-14+/t19-/m0/s1.
What are the key properties of (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate?
(11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate has a molecular weight of 339.50 g/mol, XLogP of 4.80, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoate is sourced from PubChem (CID 139036273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).