methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate

C21H34O4 — CID 86289451

IUPACmethyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OO
InChIInChI=1S/C21H34O4/c1-3-4-5-6-11-14-17-20(25-23)18-15-12-9-7-8-10-13-16-19-21(22)24-2/h8-12,14-15,18,20,23H,3-7,13,16-17,19H2,1-2H3/b10-8-,12-9-,14-11-,18-15+/t20-/m1/s1
InChIKeyBCEKIAHCCATNGN-MSTIVACSSA-N
MW350.50 g/mol
LogP5.77
Rot. Bonds15

About methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate

methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate (PubChem CID 86289451) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
PubChem CID86289451
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OO
InChIInChI=1S/C21H34O4/c1-3-4-5-6-11-14-17-20(25-23)18-15-12-9-7-8-10-13-16-19-21(22)24-2/h8-12,14-15,18,20,23H,3-7,13,16-17,19H2,1-2H3/b10-8-,12-9-,14-11-,18-15+/t20-/m1/s1
InChIKeyBCEKIAHCCATNGN-MSTIVACSSA-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,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate?
The IUPAC name of methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate (CID 86289451) is methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate.
What is the SMILES notation for methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate?
The canonical SMILES for methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OO.
What is the InChIKey of methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate?
The InChIKey is BCEKIAHCCATNGN-MSTIVACSSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-11-14-17-20(25-23)18-15-12-9-7-8-10-13-16-19-21(22)24-2/h8-12,14-15,18,20,23H,3-7,13,16-17,19H2,1-2H3/b10-8-,12-9-,14-11-,18-15+/t20-/m1/s1.
What are the key properties of methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate?
methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-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,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 86289451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).