2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid

C20H30F2O3 — CID 90931252

IUPAC2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid
SMILESCCCCCC(=O)CCC=CCC=CCC=CCCC(F)(F)C(=O)O
InChIInChI=1S/C20H30F2O3/c1-2-3-12-15-18(23)16-13-10-8-6-4-5-7-9-11-14-17-20(21,22)19(24)25/h4-5,8-11H,2-3,6-7,12-17H2,1H3,(H,24,25)
InChIKeyICNBUAWGJCVBPT-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.86
Rot. Bonds15

About 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid

2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid (PubChem CID 90931252) has the molecular formula C20H30F2O3 and a molecular weight of 356.45 g/mol. Its IUPAC name is 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid.

Molecular Properties

Compound Name2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid
PubChem CID90931252
Molecular FormulaC20H30F2O3
Molecular Weight356.45 g/mol
Exact Mass356.22
IUPAC Name2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid
SMILESCCCCCC(=O)CCC=CCC=CCC=CCCC(F)(F)C(=O)O
InChIInChI=1S/C20H30F2O3/c1-2-3-12-15-18(23)16-13-10-8-6-4-5-7-9-11-14-17-20(21,22)19(24)25/h4-5,8-11H,2-3,6-7,12-17H2,1H3,(H,24,25)
InChIKeyICNBUAWGJCVBPT-UHFFFAOYSA-N
XLogP5.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.86
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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Related Compounds

(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
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hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(E)-nonadec-12-en-9-one
CID 15584258
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
undec-2-en-6-one;hydrochloride
CID 175086863
5-oxoicosa-8,11,13-trienoic acid
CID 54127161
(E)-triacont-15-ene-8,23-dione
CID 11849500
2,2-difluoroheptanoic acid
CID 14928309
(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426947
3-oxoicosa-11,14-dienoic acid
CID 123247176

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid?
The IUPAC name of 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid (CID 90931252) is 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid.
What is the SMILES notation for 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid?
The canonical SMILES for 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid is CCCCCC(=O)CCC=CCC=CCC=CCCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid?
The InChIKey is ICNBUAWGJCVBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O3/c1-2-3-12-15-18(23)16-13-10-8-6-4-5-7-9-11-14-17-20(21,22)19(24)25/h4-5,8-11H,2-3,6-7,12-17H2,1H3,(H,24,25).
What are the key properties of 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid?
2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid has a molecular weight of 356.45 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid is sourced from PubChem (CID 90931252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).