methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C21H32O3 — CID 11359507

IUPACmethyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h4-5,7-8,10-11,13-15,17,20,22H,3,6,9,12,16,18-19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-15+
InChIKeyRKAXNZFCPQLGBP-OSDQZAHSSA-N
MW332.48 g/mol
LogP5.05
Rot. Bonds13

About methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 11359507) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

Compound Namemethyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
PubChem CID11359507
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h4-5,7-8,10-11,13-15,17,20,22H,3,6,9,12,16,18-19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-15+
InChIKeyRKAXNZFCPQLGBP-OSDQZAHSSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?
The IUPAC name of methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 11359507) is methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.
What is the SMILES notation for methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?
The canonical SMILES for methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/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,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?
The InChIKey is RKAXNZFCPQLGBP-OSDQZAHSSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h4-5,7-8,10-11,13-15,17,20,22H,3,6,9,12,16,18-19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-15+.
What are the key properties of methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?
methyl (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 332.48 g/mol, XLogP of 5.05, 13 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,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 11359507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).