1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate

C9H10F6O3 — CID 58591923

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O3/c1-3-5(16)4(2)6(17)18-7(8(10,11)12)9(13,14)15/h4,7H,3H2,1-2H3
InChIKeyVEUBVJYTAXERKN-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.64
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate (PubChem CID 58591923) has the molecular formula C9H10F6O3 and a molecular weight of 280.16 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate
PubChem CID58591923
Molecular FormulaC9H10F6O3
Molecular Weight280.16 g/mol
Exact Mass280.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O3/c1-3-5(16)4(2)6(17)18-7(8(10,11)12)9(13,14)15/h4,7H,3H2,1-2H3
InChIKeyVEUBVJYTAXERKN-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate (CID 58591923) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate is CCC(=O)C(C)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate?
The InChIKey is VEUBVJYTAXERKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O3/c1-3-5(16)4(2)6(17)18-7(8(10,11)12)9(13,14)15/h4,7H,3H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate has a molecular weight of 280.16 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-oxopentanoate is sourced from PubChem (CID 58591923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).