2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid

C7H12F2O4 — CID 116503142

IUPAC2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid
SMILESCOCC(C)C(O)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O4/c1-4(3-13-2)5(10)7(8,9)6(11)12/h4-5,10H,3H2,1-2H3,(H,11,12)
InChIKeyXUHKQMVNBSSHLN-UHFFFAOYSA-N
MW198.16 g/mol
LogP0.35
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid

2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid (PubChem CID 116503142) 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-4-methylpentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid
PubChem CID116503142
Molecular FormulaC7H12F2O4
Molecular Weight198.16 g/mol
Exact Mass198.07
IUPAC Name2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid
SMILESCOCC(C)C(O)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O4/c1-4(3-13-2)5(10)7(8,9)6(11)12/h4-5,10H,3H2,1-2H3,(H,11,12)
InChIKeyXUHKQMVNBSSHLN-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-4-methoxy-3-methylbutan-2-ol
CID 115625020
2,2-difluoro-3-hydroxy-4-methylpentanoic acid
CID 62398254
4-methoxy-2,3-dimethylbutanoic acid
CID 79418013
4-methoxy-2,2,3-trimethylbutanoic acid
CID 79426196
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
ethyl 2-amino-3-hydroxy-5-methoxy-4-methylpentanoate
CID 116502135
(2S,3R,4R)-3-hydroxy-5-methoxy-4-methyl-2-(methylamino)pentanoic acid
CID 14589444
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
2-fluoro-2-(2-methoxyethyl)propanedioic acid
CID 122239756
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
2-ethyl-4-methoxy-2,3-dimethylbutanoic acid
CID 79426238
(3S)-2,2-difluoro-3-hydroxybutanedioic acid
CID 130639974

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid (CID 116503142) is 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid is COCC(C)C(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid?
The InChIKey is XUHKQMVNBSSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4/c1-4(3-13-2)5(10)7(8,9)6(11)12/h4-5,10H,3H2,1-2H3,(H,11,12).
What are the key properties of 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid?
2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoic acid has a molecular weight of 198.16 g/mol, XLogP of 0.35, 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-4-methylpentanoic acid is sourced from PubChem (CID 116503142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).