3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione

C10H10F6O3 — CID 57195694

IUPAC3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESCCC(C)OC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F6O3/c1-3-5(2)19-4-6(7(17)9(11,12)13)8(18)10(14,15)16/h4-5H,3H2,1-2H3
InChIKeyHFRGFWVALMKXBO-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.95
Rot. Bonds5

About 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione

3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione (PubChem CID 57195694) has the molecular formula C10H10F6O3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione.

Molecular Properties

Compound Name3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
PubChem CID57195694
Molecular FormulaC10H10F6O3
Molecular Weight292.18 g/mol
Exact Mass292.05
IUPAC Name3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESCCC(C)OC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F6O3/c1-3-5(2)19-4-6(7(17)9(11,12)13)8(18)10(14,15)16/h4-5H,3H2,1-2H3
InChIKeyHFRGFWVALMKXBO-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
[4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate
CID 150888506
(E)-4-butan-2-yloxy-3-methylbut-3-en-2-one
CID 91286801
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159940751
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 592907
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101287794

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The IUPAC name of 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione (CID 57195694) is 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione.
What is the SMILES notation for 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The canonical SMILES for 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione is CCC(C)OC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The InChIKey is HFRGFWVALMKXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O3/c1-3-5(2)19-4-6(7(17)9(11,12)13)8(18)10(14,15)16/h4-5H,3H2,1-2H3.
What are the key properties of 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione has a molecular weight of 292.18 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione is sourced from PubChem (CID 57195694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).