(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid

C20H34O3 — CID 6439617

IUPAC(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
SMILESCCCCCC(O)CCCCCCC/C=C/C=C/C=C/C(=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/h6,8,10,12,15,18-19,21H,2-5,7,9,11,13-14,16-17H2,1H3,(H,22,23)/b8-6+,12-10+,18-15+
InChIKeyFPMGOQWJNUZGTC-KPQBNAFWSA-N
MW322.49 g/mol
LogP5.41
Rot. Bonds15

About (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid

(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid (PubChem CID 6439617) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
PubChem CID6439617
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
SMILESCCCCCC(O)CCCCCCC/C=C/C=C/C=C/C(=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/h6,8,10,12,15,18-19,21H,2-5,7,9,11,13-14,16-17H2,1H3,(H,22,23)/b8-6+,12-10+,18-15+
InChIKeyFPMGOQWJNUZGTC-KPQBNAFWSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid (CID 6439617) is (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid is CCCCCC(O)CCCCCCC/C=C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid?
The InChIKey is FPMGOQWJNUZGTC-KPQBNAFWSA-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/h6,8,10,12,15,18-19,21H,2-5,7,9,11,13-14,16-17H2,1H3,(H,22,23)/b8-6+,12-10+,18-15+.
What are the key properties of (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid?
(2E,4E,6E)-15-hydroxyicosa-2,4,6-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 (2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid is sourced from PubChem (CID 6439617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).