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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Related Compounds

3-Hydroxy-2-methylvaleric acid
CID 152968
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
CID 87172831
Sitophilate
CID 3082696
(2R,3S)-3-hydroxy-2-methylpentanoic acid
CID 10419223
3-Hydroxy-2,4-dimethylpentanoic acid
CID 12561828
3-Hydroxy-4-methylpentanoic acid
CID 12643869
Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate
CID 533787
(3S)-3-Hydroxy-4-methylpentanoic acid
CID 12643870
(2S,3R)-3-hydroxy-2-methylpentanoic acid
CID 11651158
Valeric acid, 3-hydroxy-5,5,5-trifluoro-4-(trifluoromethyl)-
CID 115475
2,2-Difluoro-3-hydroxypentanoic acid
CID 54272656
2,2-Difluoro-3-hydroxy-4-methylpentanoic acid
CID 62398254

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).