ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate

C6H9F3O4 — CID 88628841

IUPACethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
SMILESCCOC(=O)CC(=O)C(F)(F)F.O
InChIInChI=1S/C6H7F3O3.H2O/c1-2-12-5(11)3-4(10)6(7,8)9;/h2-3H2,1H3;1H2
InChIKeyJUOREDWTWAYSTF-UHFFFAOYSA-N
MW202.13 g/mol
LogP0.25
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate

ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate (PubChem CID 88628841) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
PubChem CID88628841
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Nameethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
SMILESCCOC(=O)CC(=O)C(F)(F)F.O
InChIInChI=1S/C6H7F3O3.H2O/c1-2-12-5(11)3-4(10)6(7,8)9;/h2-3H2,1H3;1H2
InChIKeyJUOREDWTWAYSTF-UHFFFAOYSA-N
XLogP0.25
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 50.25
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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Related Compounds

ethyl 4,4-difluoro-4-iodo-3-oxobutanoate
CID 86650148
2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 87788942
2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
CID 139223532
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 160938422
(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
CID 87675460
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
CID 161094525
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate (CID 88628841) is ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate is CCOC(=O)CC(=O)C(F)(F)F.O.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate?
The InChIKey is JUOREDWTWAYSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3.H2O/c1-2-12-5(11)3-4(10)6(7,8)9;/h2-3H2,1H3;1H2.
What are the key properties of ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate?
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate has a molecular weight of 202.13 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate is sourced from PubChem (CID 88628841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).