21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one

C21H31F3O — CID 91156440

IUPAC21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one
SMILESCC(=O)CCCC=CCC=CCC=CCC=CCCCCC(F)(F)F
InChIInChI=1S/C21H31F3O/c1-20(25)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(22,23)24/h3-6,9-12H,2,7-8,13-19H2,1H3
InChIKeyVIOJAUVSLADWOP-UHFFFAOYSA-N
MW356.47 g/mol
LogP7.26
Rot. Bonds14

About 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one

21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one (PubChem CID 91156440) has the molecular formula C21H31F3O and a molecular weight of 356.47 g/mol. Its IUPAC name is 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one.

Molecular Properties

Compound Name21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one
PubChem CID91156440
Molecular FormulaC21H31F3O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one
SMILESCC(=O)CCCC=CCC=CCC=CCC=CCCCCC(F)(F)F
InChIInChI=1S/C21H31F3O/c1-20(25)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(22,23)24/h3-6,9-12H,2,7-8,13-19H2,1H3
InChIKeyVIOJAUVSLADWOP-UHFFFAOYSA-N
XLogP7.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one?
The IUPAC name of 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one (CID 91156440) is 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one.
What is the SMILES notation for 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one?
The canonical SMILES for 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one is CC(=O)CCCC=CCC=CCC=CCC=CCCCCC(F)(F)F.
What is the InChIKey of 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one?
The InChIKey is VIOJAUVSLADWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O/c1-20(25)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(22,23)24/h3-6,9-12H,2,7-8,13-19H2,1H3.
What are the key properties of 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one?
21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one has a molecular weight of 356.47 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21,21-trifluorohenicosa-6,9,12,15-tetraen-2-one is sourced from PubChem (CID 91156440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).