methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

C7H12F2O3 — CID 15001601

IUPACmethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)C(F)(F)C(O)C(C)C
InChIInChI=1S/C7H12F2O3/c1-4(2)5(10)7(8,9)6(11)12-3/h4-5,10H,1-3H3
InChIKeyXZGXWOVQBUPWBF-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.81
Rot. Bonds3

About methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (PubChem CID 15001601) has the molecular formula C7H12F2O3 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
PubChem CID15001601
Molecular FormulaC7H12F2O3
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Namemethyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)C(F)(F)C(O)C(C)C
InChIInChI=1S/C7H12F2O3/c1-4(2)5(10)7(8,9)6(11)12-3/h4-5,10H,1-3H3
InChIKeyXZGXWOVQBUPWBF-UHFFFAOYSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (CID 15001601) is methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate is COC(=O)C(F)(F)C(O)C(C)C.
What is the InChIKey of methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The InChIKey is XZGXWOVQBUPWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3/c1-4(2)5(10)7(8,9)6(11)12-3/h4-5,10H,1-3H3.
What are the key properties of methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate has a molecular weight of 182.17 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 15001601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).