methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid

C8H13F3O5 — CID 87814494

IUPACmethyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
SMILESCCC(OC)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12O3.C2HF3O2/c1-4-5(8-2)6(7)9-3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7)
InChIKeyVIBXHTSDKJTWIE-UHFFFAOYSA-N
MW246.18 g/mol
LogP1.22
Rot. Bonds3

About methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid

methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid (PubChem CID 87814494) has the molecular formula C8H13F3O5 and a molecular weight of 246.18 g/mol. Its IUPAC name is methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
PubChem CID87814494
Molecular FormulaC8H13F3O5
Molecular Weight246.18 g/mol
Exact Mass246.07
IUPAC Namemethyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
SMILESCCC(OC)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12O3.C2HF3O2/c1-4-5(8-2)6(7)9-3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7)
InChIKeyVIBXHTSDKJTWIE-UHFFFAOYSA-N
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethanol;2,2,2-trifluoroacetic acid;hydrate
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methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
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methyl 3-bromo-2-methoxypropanoate
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methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 131127978
methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58583629
methyl 2-methylbutanoate;1,1,1-trifluoroethane
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid (CID 87814494) is methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid is CCC(OC)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is VIBXHTSDKJTWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C2HF3O2/c1-4-5(8-2)6(7)9-3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7).
What are the key properties of methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid?
methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 246.18 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87814494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).