ethyl 3-fluoro-3-methyl-2-oxobutanoate

C7H11FO3 — CID 10511185

IUPACethyl 3-fluoro-3-methyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)(C)F
InChIInChI=1S/C7H11FO3/c1-4-11-6(10)5(9)7(2,3)8/h4H2,1-3H3
InChIKeyBSDLPKNFLZSTNB-UHFFFAOYSA-N
MW162.16 g/mol
LogP0.87
Rot. Bonds3

About ethyl 3-fluoro-3-methyl-2-oxobutanoate

ethyl 3-fluoro-3-methyl-2-oxobutanoate (PubChem CID 10511185) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is ethyl 3-fluoro-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-3-methyl-2-oxobutanoate
PubChem CID10511185
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Nameethyl 3-fluoro-3-methyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)(C)F
InChIInChI=1S/C7H11FO3/c1-4-11-6(10)5(9)7(2,3)8/h4H2,1-3H3
InChIKeyBSDLPKNFLZSTNB-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
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CID 159370772
CID 159370772
ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate
CID 123697516
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate
CID 177343423
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-3-methyl-2-oxobutanoate?
The IUPAC name of ethyl 3-fluoro-3-methyl-2-oxobutanoate (CID 10511185) is ethyl 3-fluoro-3-methyl-2-oxobutanoate.
What is the SMILES notation for ethyl 3-fluoro-3-methyl-2-oxobutanoate?
The canonical SMILES for ethyl 3-fluoro-3-methyl-2-oxobutanoate is CCOC(=O)C(=O)C(C)(C)F.
What is the InChIKey of ethyl 3-fluoro-3-methyl-2-oxobutanoate?
The InChIKey is BSDLPKNFLZSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3/c1-4-11-6(10)5(9)7(2,3)8/h4H2,1-3H3.
What are the key properties of ethyl 3-fluoro-3-methyl-2-oxobutanoate?
ethyl 3-fluoro-3-methyl-2-oxobutanoate has a molecular weight of 162.16 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-3-methyl-2-oxobutanoate is sourced from PubChem (CID 10511185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).