2,3,3-trimethyl-4-oxobutanoic acid

C7H12O3 — CID 88875701

IUPAC2,3,3-trimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)(C)C=O
InChIInChI=1S/C7H12O3/c1-5(6(9)10)7(2,3)4-8/h4-5H,1-3H3,(H,9,10)
InChIKeyHEHOHQHFQGDFKG-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.93
Rot. Bonds3

About 2,3,3-trimethyl-4-oxobutanoic acid

2,3,3-trimethyl-4-oxobutanoic acid (PubChem CID 88875701) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2,3,3-trimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3,3-trimethyl-4-oxobutanoic acid
PubChem CID88875701
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2,3,3-trimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)(C)C=O
InChIInChI=1S/C7H12O3/c1-5(6(9)10)7(2,3)4-8/h4-5H,1-3H3,(H,9,10)
InChIKeyHEHOHQHFQGDFKG-UHFFFAOYSA-N
XLogP0.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,3,3-trimethylpent-4-enoic acid
CID 549584
methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
2,2,3,5,6-pentamethyl-4-oxoheptanal
CID 173345274
3,3-dihydroxy-2,2-dimethylpropanal
CID 87114875
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)
CID 173298655
3-hydroxy-2,3,5-trimethylhexanoic acid
CID 62399218
methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate
CID 57118798
3-methoxy-2,2-dimethylbutanal
CID 12739595
chloroform;3,3,3-trichloro-2-methylpropanoic acid
CID 173429800
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
3-carbonochloridoyloxy-2,3-dimethylbutanoic acid
CID 88701107

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-4-oxobutanoic acid?
The IUPAC name of 2,3,3-trimethyl-4-oxobutanoic acid (CID 88875701) is 2,3,3-trimethyl-4-oxobutanoic acid.
What is the SMILES notation for 2,3,3-trimethyl-4-oxobutanoic acid?
The canonical SMILES for 2,3,3-trimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)(C)C=O.
What is the InChIKey of 2,3,3-trimethyl-4-oxobutanoic acid?
The InChIKey is HEHOHQHFQGDFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(6(9)10)7(2,3)4-8/h4-5H,1-3H3,(H,9,10).
What are the key properties of 2,3,3-trimethyl-4-oxobutanoic acid?
2,3,3-trimethyl-4-oxobutanoic acid has a molecular weight of 144.17 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-4-oxobutanoic acid is sourced from PubChem (CID 88875701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).