2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid

C7H12F2O4 — CID 62398662

IUPAC2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid
SMILESCOCCC(C)(O)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O4/c1-6(12,3-4-13-2)7(8,9)5(10)11/h12H,3-4H2,1-2H3,(H,10,11)
InChIKeyYZNMIFZXPGYEOH-UHFFFAOYSA-N
MW198.16 g/mol
LogP0.49
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid

2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid (PubChem CID 62398662) has the molecular formula C7H12F2O4 and a molecular weight of 198.16 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid
PubChem CID62398662
Molecular FormulaC7H12F2O4
Molecular Weight198.16 g/mol
Exact Mass198.07
IUPAC Name2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid
SMILESCOCCC(C)(O)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O4/c1-6(12,3-4-13-2)7(8,9)5(10)11/h12H,3-4H2,1-2H3,(H,10,11)
InChIKeyYZNMIFZXPGYEOH-UHFFFAOYSA-N
XLogP0.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-2-(2-methoxyethyl)propanedioic acid
CID 122239756
2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
CID 116536109
2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 80558605
2-amino-4-methoxy-2-methylbutanoic acid
CID 18323200
2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 10773173
2,2-difluoro-3-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 55167754
2-(aminomethyl)-2-ethyl-4-methoxybutanoic acid
CID 106487407
8-(1-aminoethylideneamino)-2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 57196663
3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid
CID 157318705
1,5-dimethoxy-3-(2-methoxyethyl)pentan-3-ol
CID 54443930
4-methoxy-2-(3-methoxypropylamino)-2-methylbutanoic acid
CID 114998801
3,3,3-trifluoro-2-(2-methoxyethylamino)-2-methylpropanoic acid
CID 79792013

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid (CID 62398662) is 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid is COCCC(C)(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid?
The InChIKey is YZNMIFZXPGYEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4/c1-6(12,3-4-13-2)7(8,9)5(10)11/h12H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid?
2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid has a molecular weight of 198.16 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid is sourced from PubChem (CID 62398662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).