(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid

C20H34O3 — CID 10087517

IUPAC(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
SMILESCCCCCCCC[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,14,17,19,21H,2-6,10,12-13,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,17-14+/t19-/m0/s1
InChIKeyLYLQNCKSSUNEFC-JSHAMEQDSA-N
MW322.49 g/mol
LogP5.41
Rot. Bonds15

About (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid

(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid (PubChem CID 10087517) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid.

Molecular Properties

Compound Name(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
PubChem CID10087517
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
SMILESCCCCCCCC[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,14,17,19,21H,2-6,10,12-13,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,17-14+/t19-/m0/s1
InChIKeyLYLQNCKSSUNEFC-JSHAMEQDSA-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'}

Analyze (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid with MolForge

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Related Compounds

(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(4E,7Z,9Z)-11-hydroxyhexadeca-4,7,9-trienoic acid
CID 6443898
17-hydroxydocosa-4,7,10,13,15-pentaenoic acid
CID 73026130
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
CID 160932335
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 6610237
(9R,10E,12E,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
CID 124934195

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid?
The IUPAC name of (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid (CID 10087517) is (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid.
What is the SMILES notation for (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid?
The canonical SMILES for (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid is CCCCCCCC[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid?
The InChIKey is LYLQNCKSSUNEFC-JSHAMEQDSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,14,17,19,21H,2-6,10,12-13,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,17-14+/t19-/m0/s1.
What are the key properties of (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid?
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-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 (5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid is sourced from PubChem (CID 10087517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).