methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate

C21H34O4 — CID 86290097

IUPACmethyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)OC)OO
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+
InChIKeyGNTURDCSUKZVNZ-WIAJBTPCSA-N
MW350.50 g/mol
LogP5.77
Rot. Bonds15

About methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate

methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate (PubChem CID 86290097) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate
PubChem CID86290097
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)OC)OO
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+
InChIKeyGNTURDCSUKZVNZ-WIAJBTPCSA-N
XLogP5.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.77
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 methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate?
The IUPAC name of methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate (CID 86290097) is methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate.
What is the SMILES notation for methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate?
The canonical SMILES for methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate is CCCCC/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)OC)OO.
What is the InChIKey of methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate?
The InChIKey is GNTURDCSUKZVNZ-WIAJBTPCSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+.
What are the key properties of methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate?
methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate has a molecular weight of 350.50 g/mol, XLogP of 5.77, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate is sourced from PubChem (CID 86290097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).