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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Related Compounds

dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
CID 88741812
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate
CID 15939140
methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate
CID 19741883
methyl 2,2,3,3,4,4-hexafluoro-5-hydroxypentanoate
CID 88623685
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate
CID 86097349
dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
CID 155658067
3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid
CID 135382206

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).