3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione

C10H10F6O3 — CID 134830607

IUPAC3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESCCCCOC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F6O3/c1-2-3-4-19-5-6(7(17)9(11,12)13)8(18)10(14,15)16/h5H,2-4H2,1H3
InChIKeyAYAIQGMCNVCFRF-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.95
Rot. Bonds6

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

3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione (PubChem CID 134830607) has the molecular formula C10H10F6O3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione.

Molecular Properties

Compound Name3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
PubChem CID134830607
Molecular FormulaC10H10F6O3
Molecular Weight292.18 g/mol
Exact Mass292.05
IUPAC Name3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESCCCCOC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H10F6O3/c1-2-3-4-19-5-6(7(17)9(11,12)13)8(18)10(14,15)16/h5H,2-4H2,1H3
InChIKeyAYAIQGMCNVCFRF-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', '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
1,1,1,5,5,5-Hexafluoro-3-(isobutoxymethylene)-2,4-pentanedione
CID 13418451
3-(Ethoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 13418450
b,b-Bis(trifluoroacetyl)vinyl ether
CID 129741763
3-(Butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 57195694
CID 78088573
CID 78088573
1-Butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
CID 86624088
(E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
CID 87711267
(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 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The IUPAC name of 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione (CID 134830607) is 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione.
What is the SMILES notation for 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The canonical SMILES for 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione is CCCCOC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The InChIKey is AYAIQGMCNVCFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O3/c1-2-3-4-19-5-6(7(17)9(11,12)13)8(18)10(14,15)16/h5H,2-4H2,1H3.
What are the key properties of 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione has a molecular weight of 292.18 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione is sourced from PubChem (CID 134830607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).