(8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid

C20H34O3 — CID 5283145

IUPAC(8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid
SMILESCCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+/t19-/m0/s1
InChIKeyIUKXMNDGTWTNTP-OAHXIXLCSA-N
MW322.49 g/mol
LogP5.41
Rot. Bonds15

About (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid

(8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid (PubChem CID 5283145) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid.

Molecular Properties

Compound Name(8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid
PubChem CID5283145
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid
SMILESCCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+/t19-/m0/s1
InChIKeyIUKXMNDGTWTNTP-OAHXIXLCSA-N
XLogP5.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid?
The IUPAC name of (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid (CID 5283145) is (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid.
What is the SMILES notation for (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid?
The canonical SMILES for (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid is CCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCCCC(=O)O.
What is the InChIKey of (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid?
The InChIKey is IUKXMNDGTWTNTP-OAHXIXLCSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+/t19-/m0/s1.
What are the key properties of (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid?
(8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.41, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid is sourced from PubChem (CID 5283145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).