methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C21H34O3 — CID 13075004

IUPACmethyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h7-8,10-11,13-15,17,20,22H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13-,17-15+
InChIKeyRWLSHOXCJVZJMD-IQTJLPEBSA-N
MW334.50 g/mol
LogP5.28
Rot. Bonds14

About methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 13075004) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
PubChem CID13075004
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h7-8,10-11,13-15,17,20,22H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13-,17-15+
InChIKeyRWLSHOXCJVZJMD-IQTJLPEBSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The IUPAC name of methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 13075004) is methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.
What is the SMILES notation for methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The canonical SMILES for methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC.
What is the InChIKey of methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The InChIKey is RWLSHOXCJVZJMD-IQTJLPEBSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h7-8,10-11,13-15,17,20,22H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13-,17-15+.
What are the key properties of methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 334.50 g/mol, XLogP of 5.28, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 13075004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).