3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid

C10H14O6 — CID 174259397

IUPAC3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid
SMILESCC(=O)C(C(C)=O)(C(C)=O)C(C)(O)C(=O)O
InChIInChI=1S/C10H14O6/c1-5(11)10(6(2)12,7(3)13)9(4,16)8(14)15/h16H,1-4H3,(H,14,15)
InChIKeyGFJSBSCCAOTQMD-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.42
Rot. Bonds5

About 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid

3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid (PubChem CID 174259397) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid
PubChem CID174259397
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid
SMILESCC(=O)C(C(C)=O)(C(C)=O)C(C)(O)C(=O)O
InChIInChI=1S/C10H14O6/c1-5(11)10(6(2)12,7(3)13)9(4,16)8(14)15/h16H,1-4H3,(H,14,15)
InChIKeyGFJSBSCCAOTQMD-UHFFFAOYSA-N
XLogP-0.42
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(2,3-dihydroxy-2,3-dimethylbutanedioic acid);bis(oxovanadium)
CID 5255084
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate
CID 132502832
2,2-dimethylpropanoic acid
CID 87781698
carbonic acid;2-methylpropan-2-ol
CID 87955021
2-bromo-2-hydroxypropanoic acid
CID 88707429
2-hydroxypropane-1,1,2-tricarboxylic acid
CID 15842075
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
2-methylpropan-2-ol;propan-2-one;hydrate
CID 86602953

Frequently Asked Questions

What is the IUPAC name of 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid?
The IUPAC name of 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid (CID 174259397) is 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid.
What is the SMILES notation for 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid?
The canonical SMILES for 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid is CC(=O)C(C(C)=O)(C(C)=O)C(C)(O)C(=O)O.
What is the InChIKey of 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid?
The InChIKey is GFJSBSCCAOTQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-5(11)10(6(2)12,7(3)13)9(4,16)8(14)15/h16H,1-4H3,(H,14,15).
What are the key properties of 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid?
3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid has a molecular weight of 230.22 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid is sourced from PubChem (CID 174259397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).