methyl 2,2-difluoro-3,3-dihydroxybutanoate

C5H8F2O4 — CID 91543242

IUPACmethyl 2,2-difluoro-3,3-dihydroxybutanoate
SMILESCOC(=O)C(F)(F)C(C)(O)O
InChIInChI=1S/C5H8F2O4/c1-4(9,10)5(6,7)3(8)11-2/h9-10H,1-2H3
InChIKeyOJSZOBKSWPNZDX-UHFFFAOYSA-N
MW170.11 g/mol
LogP-0.50
Rot. Bonds2

About methyl 2,2-difluoro-3,3-dihydroxybutanoate

methyl 2,2-difluoro-3,3-dihydroxybutanoate (PubChem CID 91543242) has the molecular formula C5H8F2O4 and a molecular weight of 170.11 g/mol. Its IUPAC name is methyl 2,2-difluoro-3,3-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3,3-dihydroxybutanoate
PubChem CID91543242
Molecular FormulaC5H8F2O4
Molecular Weight170.11 g/mol
Exact Mass170.04
IUPAC Namemethyl 2,2-difluoro-3,3-dihydroxybutanoate
SMILESCOC(=O)C(F)(F)C(C)(O)O
InChIInChI=1S/C5H8F2O4/c1-4(9,10)5(6,7)3(8)11-2/h9-10H,1-2H3
InChIKeyOJSZOBKSWPNZDX-UHFFFAOYSA-N
XLogP-0.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.11
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
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 2,2-difluoro-3,3-dihydroxybutanoate?
The IUPAC name of methyl 2,2-difluoro-3,3-dihydroxybutanoate (CID 91543242) is methyl 2,2-difluoro-3,3-dihydroxybutanoate.
What is the SMILES notation for methyl 2,2-difluoro-3,3-dihydroxybutanoate?
The canonical SMILES for methyl 2,2-difluoro-3,3-dihydroxybutanoate is COC(=O)C(F)(F)C(C)(O)O.
What is the InChIKey of methyl 2,2-difluoro-3,3-dihydroxybutanoate?
The InChIKey is OJSZOBKSWPNZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O4/c1-4(9,10)5(6,7)3(8)11-2/h9-10H,1-2H3.
What are the key properties of methyl 2,2-difluoro-3,3-dihydroxybutanoate?
methyl 2,2-difluoro-3,3-dihydroxybutanoate has a molecular weight of 170.11 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3,3-dihydroxybutanoate is sourced from PubChem (CID 91543242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).