2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid

C6H9F3O4 — CID 90876786

IUPAC2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid
SMILESCC(O)(C(F)CO)C(F)(F)C(=O)O
InChIInChI=1S/C6H9F3O4/c1-5(13,3(7)2-10)6(8,9)4(11)12/h3,10,13H,2H2,1H3,(H,11,12)
InChIKeyGPIRHEATJJJXGD-UHFFFAOYSA-N
MW202.13 g/mol
LogP-0.21
Rot. Bonds4

About 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid

2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid (PubChem CID 90876786) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid.

Molecular Properties

Compound Name2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid
PubChem CID90876786
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Name2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid
SMILESCC(O)(C(F)CO)C(F)(F)C(=O)O
InChIInChI=1S/C6H9F3O4/c1-5(13,3(7)2-10)6(8,9)4(11)12/h3,10,13H,2H2,1H3,(H,11,12)
InChIKeyGPIRHEATJJJXGD-UHFFFAOYSA-N
XLogP-0.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Mevalonic Acid
CID 449
(R)-(-)-Mevalonic acid
CID 439230
(R)-mevalonate
CID 5288798
Mevalonate
CID 4478250
Homomevalonic acid
CID 3080831
(R)-Mevalonic acid lithium salt
CID 55296253
Lithium(1+) 3,5-dihydroxy-3-methylpentanoate
CID 76224943
(3S)-3,5-dihydroxy-3-methylpentanoic acid
CID 134965
2-Fluoro-3,5-dihydroxy-3-methylpentanoic acid
CID 53831561
Sodium (3R)-3,5-dihydroxy-3-methylpentanoate
CID 71311618
3-Hydroxy-3-(trifluoromethyl)pentanedioic acid
CID 15495948
2,2-Difluoro-2-(4-methoxyoxan-4-yl)acetic acid
CID 136575791

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid?
The IUPAC name of 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid (CID 90876786) is 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid.
What is the SMILES notation for 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid?
The canonical SMILES for 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid is CC(O)(C(F)CO)C(F)(F)C(=O)O.
What is the InChIKey of 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid?
The InChIKey is GPIRHEATJJJXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4/c1-5(13,3(7)2-10)6(8,9)4(11)12/h3,10,13H,2H2,1H3,(H,11,12).
What are the key properties of 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid?
2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid has a molecular weight of 202.13 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trifluoro-3,5-dihydroxy-3-methylpentanoic acid is sourced from PubChem (CID 90876786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).