3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid

C8H15FO3 — CID 105437453

IUPAC3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid
SMILESCC(C)OCC(C)(F)CC(=O)O
InChIInChI=1S/C8H15FO3/c1-6(2)12-5-8(3,9)4-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyWGPHXEOCEMCEMI-UHFFFAOYSA-N
MW178.20 g/mol
LogP1.61
Rot. Bonds5

About 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid

3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid (PubChem CID 105437453) has the molecular formula C8H15FO3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid
PubChem CID105437453
Molecular FormulaC8H15FO3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid
SMILESCC(C)OCC(C)(F)CC(=O)O
InChIInChI=1S/C8H15FO3/c1-6(2)12-5-8(3,9)4-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyWGPHXEOCEMCEMI-UHFFFAOYSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-4-propan-2-yloxybutanoic acid
CID 81004424
2-methyl-1-propan-2-yloxypropan-2-ol
CID 547751
2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one
CID 159574495
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
CID 79568383
4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid
CID 63073610
2-amino-1-propan-2-yloxypropan-2-ol
CID 57307102
3-methyl-3-(2-propan-2-yloxyethylsulfonylamino)butanoic acid
CID 79594198
3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 130214670
4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
CID 105441958
4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid
CID 164746587
4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
CID 81067677
2-hydroxy-2-methyl-1-phenyl-3-propan-2-yloxypropan-1-one
CID 19878495

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid?
The IUPAC name of 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid (CID 105437453) is 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid?
The canonical SMILES for 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid is CC(C)OCC(C)(F)CC(=O)O.
What is the InChIKey of 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid?
The InChIKey is WGPHXEOCEMCEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO3/c1-6(2)12-5-8(3,9)4-7(10)11/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid?
3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid has a molecular weight of 178.20 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 105437453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).