ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate

C12H23FO8 — CID 174333289

IUPACethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate
SMILESCC(=O)C(F)C(=O)O.CCOC(C)=O.CCOC(C)=O.O
InChIInChI=1S/C4H5FO3.2C4H8O2.H2O/c1-2(6)3(5)4(7)8;2*1-3-6-4(2)5;/h3H,1H3,(H,7,8);2*3H2,1-2H3;1H2
InChIKeyXMKRVWRLCNDYCE-UHFFFAOYSA-N
MW314.31 g/mol
LogP0.31
Rot. Bonds4

About ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate

ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate (PubChem CID 174333289) has the molecular formula C12H23FO8 and a molecular weight of 314.31 g/mol. Its IUPAC name is ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate.

Molecular Properties

Compound Nameethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate
PubChem CID174333289
Molecular FormulaC12H23FO8
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Nameethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate
SMILESCC(=O)C(F)C(=O)O.CCOC(C)=O.CCOC(C)=O.O
InChIInChI=1S/C4H5FO3.2C4H8O2.H2O/c1-2(6)3(5)4(7)8;2*1-3-6-4(2)5;/h3H,1H3,(H,7,8);2*3H2,1-2H3;1H2
InChIKeyXMKRVWRLCNDYCE-UHFFFAOYSA-N
XLogP0.31
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl acetate;pentahydrate
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CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;tetrahydrate
CID 173019761
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CID 22501395
ethyl acetate;propan-2-ol;hydrate
CID 22041847
ethyl acetate;nickel;pentahydrate
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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate?
The IUPAC name of ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate (CID 174333289) is ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate.
What is the SMILES notation for ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate?
The canonical SMILES for ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate is CC(=O)C(F)C(=O)O.CCOC(C)=O.CCOC(C)=O.O.
What is the InChIKey of ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate?
The InChIKey is XMKRVWRLCNDYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO3.2C4H8O2.H2O/c1-2(6)3(5)4(7)8;2*1-3-6-4(2)5;/h3H,1H3,(H,7,8);2*3H2,1-2H3;1H2.
What are the key properties of ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate?
ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate has a molecular weight of 314.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate is sourced from PubChem (CID 174333289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).