1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione

C10H10F6O3 — CID 13418451

IUPAC1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione
SMILESCC(C)COC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F6O3/c1-5(2)3-19-4-6(7(17)9(11,12)13)8(18)10(14,15)16/h4-5H,3H2,1-2H3
InChIKeyPOFONQZCXSSTFZ-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.81
Rot. Bonds5

About 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione

1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione (PubChem CID 13418451) has the molecular formula C10H10F6O3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione
PubChem CID13418451
Molecular FormulaC10H10F6O3
Molecular Weight292.18 g/mol
Exact Mass292.05
IUPAC Name1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione
SMILESCC(C)COC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F6O3/c1-5(2)3-19-4-6(7(17)9(11,12)13)8(18)10(14,15)16/h4-5H,3H2,1-2H3
InChIKeyPOFONQZCXSSTFZ-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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

3-(Ethoxymethylene)pentane-2,4-dione
CID 240418
2,4-Pentanedione, 3-(ethoxymethylene)-1,1,1-trifluoro-
CID 4460492
3-(Ethoxymethylene)1,1,1-trifluropentan-2,4-dione
CID 6115942
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
3-(Ethoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 13418450
b,b-Bis(trifluoroacetyl)vinyl ether
CID 129741763
3-(Butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 134830607
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione
CID 22648767
3-(Butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 57195694
CID 78088573
CID 78088573
3-Ethoxymethylene-1,1,1-trifluoro-5-methyl-2,4-hexanedione
CID 86759544
(3Z)-1,1,1-trifluoro-3-(2-methylpropoxymethylidene)-4-(trifluoromethyl)pent-4-en-2-one
CID 89105402

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione (CID 13418451) is 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione is CC(C)COC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione?
The InChIKey is POFONQZCXSSTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O3/c1-5(2)3-19-4-6(7(17)9(11,12)13)8(18)10(14,15)16/h4-5H,3H2,1-2H3.
What are the key properties of 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione?
1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione has a molecular weight of 292.18 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-3-(2-methylpropoxymethylidene)pentane-2,4-dione is sourced from PubChem (CID 13418451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).