methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate

C7H12F2O4 — CID 13179274

IUPACmethyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate
SMILESCCOC(O)(CC(=O)OC)C(F)F
InChIInChI=1S/C7H12F2O4/c1-3-13-7(11,6(8)9)4-5(10)12-2/h6,11H,3-4H2,1-2H3
InChIKeyQUYLBOYTQKIXRT-UHFFFAOYSA-N
MW198.16 g/mol
LogP0.54
Rot. Bonds5

About methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate

methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate (PubChem CID 13179274) has the molecular formula C7H12F2O4 and a molecular weight of 198.16 g/mol. Its IUPAC name is methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate
PubChem CID13179274
Molecular FormulaC7H12F2O4
Molecular Weight198.16 g/mol
Exact Mass198.07
IUPAC Namemethyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate
SMILESCCOC(O)(CC(=O)OC)C(F)F
InChIInChI=1S/C7H12F2O4/c1-3-13-7(11,6(8)9)4-5(10)12-2/h6,11H,3-4H2,1-2H3
InChIKeyQUYLBOYTQKIXRT-UHFFFAOYSA-N
XLogP0.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 50.54
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 3-ethoxy-4,4-difluoro-3-hydroxybutanoate?
The IUPAC name of methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate (CID 13179274) is methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate?
The canonical SMILES for methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate is CCOC(O)(CC(=O)OC)C(F)F.
What is the InChIKey of methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate?
The InChIKey is QUYLBOYTQKIXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4/c1-3-13-7(11,6(8)9)4-5(10)12-2/h6,11H,3-4H2,1-2H3.
What are the key properties of methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate?
methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate has a molecular weight of 198.16 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethoxy-4,4-difluoro-3-hydroxybutanoate is sourced from PubChem (CID 13179274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).