2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid

C11H12F6O5 — CID 91445516

IUPAC2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid
SMILESC=C(CC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H12F6O5/c1-5(7(19)20)4-6(18)22-8(2,3)9(21,10(12,13)14)11(15,16)17/h21H,1,4H2,2-3H3,(H,19,20)
InChIKeyUMEVWSNIIVHGPC-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.19
Rot. Bonds5

About 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid

2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid (PubChem CID 91445516) has the molecular formula C11H12F6O5 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid
PubChem CID91445516
Molecular FormulaC11H12F6O5
Molecular Weight338.20 g/mol
Exact Mass338.06
IUPAC Name2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid
SMILESC=C(CC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H12F6O5/c1-5(7(19)20)4-6(18)22-8(2,3)9(21,10(12,13)14)11(15,16)17/h21H,1,4H2,2-3H3,(H,19,20)
InChIKeyUMEVWSNIIVHGPC-UHFFFAOYSA-N
XLogP2.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625
2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid
CID 58823596
3-[1-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropyl]ethenoxy]-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
CID 167118904
4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842370
5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid
CID 58823536
4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274431
2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid
CID 163461413
4-hydroxy-5-methoxy-4-methyl-2-methylidene-5-oxopentanoic acid
CID 89306235
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
CID 59217566
2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 88838111
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid?
The IUPAC name of 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid (CID 91445516) is 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid.
What is the SMILES notation for 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid?
The canonical SMILES for 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid is C=C(CC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid?
The InChIKey is UMEVWSNIIVHGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O5/c1-5(7(19)20)4-6(18)22-8(2,3)9(21,10(12,13)14)11(15,16)17/h21H,1,4H2,2-3H3,(H,19,20).
What are the key properties of 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid?
2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid has a molecular weight of 338.20 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid is sourced from PubChem (CID 91445516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).