methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate

C6H10F2O4 — CID 13179268

IUPACmethyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate
SMILESCOC(=O)CC(O)(OC)C(F)F
InChIInChI=1S/C6H10F2O4/c1-11-4(9)3-6(10,12-2)5(7)8/h5,10H,3H2,1-2H3
InChIKeyLUBHXMMCHOWUTC-UHFFFAOYSA-N
MW184.14 g/mol
LogP0.15
Rot. Bonds4

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

methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate (PubChem CID 13179268) has the molecular formula C6H10F2O4 and a molecular weight of 184.14 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate
PubChem CID13179268
Molecular FormulaC6H10F2O4
Molecular Weight184.14 g/mol
Exact Mass184.05
IUPAC Namemethyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate
SMILESCOC(=O)CC(O)(OC)C(F)F
InChIInChI=1S/C6H10F2O4/c1-11-4(9)3-6(10,12-2)5(7)8/h5,10H,3H2,1-2H3
InChIKeyLUBHXMMCHOWUTC-UHFFFAOYSA-N
XLogP0.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.14
LogP ≤ 50.15
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-difluoro-3-hydroxy-3-methoxybutanoate?
The IUPAC name of methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate (CID 13179268) is methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate.
What is the SMILES notation for methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate?
The canonical SMILES for methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate is COC(=O)CC(O)(OC)C(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate?
The InChIKey is LUBHXMMCHOWUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O4/c1-11-4(9)3-6(10,12-2)5(7)8/h5,10H,3H2,1-2H3.
What are the key properties of methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate?
methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate has a molecular weight of 184.14 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate is sourced from PubChem (CID 13179268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).