20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid

C20H31F3O3 — CID 90985413

IUPAC20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid
SMILESO=C(O)CCCCCCCC=CCC=CCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C20H31F3O3/c21-20(22,23)18(24)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(25)26/h1,3-4,6H,2,5,7-17H2,(H,25,26)
InChIKeyAHFNGXIGRVVULL-UHFFFAOYSA-N
MW376.46 g/mol
LogP6.39
Rot. Bonds16

About 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid

20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid (PubChem CID 90985413) has the molecular formula C20H31F3O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid.

Molecular Properties

Compound Name20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid
PubChem CID90985413
Molecular FormulaC20H31F3O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid
SMILESO=C(O)CCCCCCCC=CCC=CCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C20H31F3O3/c21-20(22,23)18(24)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(25)26/h1,3-4,6H,2,5,7-17H2,(H,25,26)
InChIKeyAHFNGXIGRVVULL-UHFFFAOYSA-N
XLogP6.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid?
The IUPAC name of 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid (CID 90985413) is 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid.
What is the SMILES notation for 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid?
The canonical SMILES for 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid is O=C(O)CCCCCCCC=CCC=CCCCCCC(=O)C(F)(F)F.
What is the InChIKey of 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid?
The InChIKey is AHFNGXIGRVVULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O3/c21-20(22,23)18(24)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(25)26/h1,3-4,6H,2,5,7-17H2,(H,25,26).
What are the key properties of 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid?
20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid has a molecular weight of 376.46 g/mol, XLogP of 6.39, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20,20-trifluoro-19-oxoicosa-9,12-dienoic acid is sourced from PubChem (CID 90985413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).