(8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid

C20H34O3 — CID 5283148

IUPAC(8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid
SMILESCCCCC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+/t19-/m1/s1
InChIKeySKIQVURLERJJCK-RDCCVJQZSA-N
MW322.49 g/mol
LogP5.41
Rot. Bonds15

About (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid

(8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid (PubChem CID 5283148) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid.

Molecular Properties

Compound Name(8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid
PubChem CID5283148
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid
SMILESCCCCC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+/t19-/m1/s1
InChIKeySKIQVURLERJJCK-RDCCVJQZSA-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 (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid?
The IUPAC name of (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid (CID 5283148) is (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid.
What is the SMILES notation for (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid?
The canonical SMILES for (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid is CCCCC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCC(=O)O.
What is the InChIKey of (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid?
The InChIKey is SKIQVURLERJJCK-RDCCVJQZSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+/t19-/m1/s1.
What are the key properties of (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid?
(8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-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 (8S,9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid is sourced from PubChem (CID 5283148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).