tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate

C9H13F3O3 — CID 178152991

IUPACtert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-5(6(13)9(10,11)12)7(14)15-8(2,3)4/h6,13H,1H2,2-4H3
InChIKeyZTGHRRYXLNWTJH-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate

tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate (PubChem CID 178152991) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nametert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate
PubChem CID178152991
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Nametert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-5(6(13)9(10,11)12)7(14)15-8(2,3)4/h6,13H,1H2,2-4H3
InChIKeyZTGHRRYXLNWTJH-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15091153
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tert-butyl acetate;1,1,1,3,3,3-hexafluoropropan-2-ol
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tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate
CID 22825860
tert-butyl 3-bromo-2-oxobutanoate
CID 23470149
tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388359
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate (CID 178152991) is tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OC(C)(C)C)C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate?
The InChIKey is ZTGHRRYXLNWTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-5(6(13)9(10,11)12)7(14)15-8(2,3)4/h6,13H,1H2,2-4H3.
What are the key properties of tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate?
tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate has a molecular weight of 226.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 178152991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).