methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate

C6H9F3O4 — CID 13179269

IUPACmethyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate
SMILESCOC(=O)CC(O)(OC)C(F)(F)F
InChIInChI=1S/C6H9F3O4/c1-12-4(10)3-5(11,13-2)6(7,8)9/h11H,3H2,1-2H3
InChIKeyNGBTWDCVWGOJHQ-UHFFFAOYSA-N
MW202.13 g/mol
LogP0.45
Rot. Bonds3

About methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate

methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate (PubChem CID 13179269) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate
PubChem CID13179269
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Namemethyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate
SMILESCOC(=O)CC(O)(OC)C(F)(F)F
InChIInChI=1S/C6H9F3O4/c1-12-4(10)3-5(11,13-2)6(7,8)9/h11H,3H2,1-2H3
InChIKeyNGBTWDCVWGOJHQ-UHFFFAOYSA-N
XLogP0.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate (CID 13179269) is methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate is COC(=O)CC(O)(OC)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate?
The InChIKey is NGBTWDCVWGOJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4/c1-12-4(10)3-5(11,13-2)6(7,8)9/h11H,3H2,1-2H3.
What are the key properties of methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate?
methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate has a molecular weight of 202.13 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate is sourced from PubChem (CID 13179269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).