acetyl 3-methyl-2-oxobutanoate

C7H10O4 — CID 154209478

IUPACacetyl 3-methyl-2-oxobutanoate
SMILESCC(=O)OC(=O)C(=O)C(C)C
InChIInChI=1S/C7H10O4/c1-4(2)6(9)7(10)11-5(3)8/h4H,1-3H3
InChIKeyWHKPBPDXPPKCJJ-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.30
Rot. Bonds2

About acetyl 3-methyl-2-oxobutanoate

acetyl 3-methyl-2-oxobutanoate (PubChem CID 154209478) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is acetyl 3-methyl-2-oxobutanoate.

Molecular Properties

Compound Nameacetyl 3-methyl-2-oxobutanoate
PubChem CID154209478
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameacetyl 3-methyl-2-oxobutanoate
SMILESCC(=O)OC(=O)C(=O)C(C)C
InChIInChI=1S/C7H10O4/c1-4(2)6(9)7(10)11-5(3)8/h4H,1-3H3
InChIKeyWHKPBPDXPPKCJJ-UHFFFAOYSA-N
XLogP0.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

alumane;diacetyl oxalate
CID 173325871
acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate
CID 98077783
acetyl 3-chloro-2-oxopentanoate
CID 175241651
acetyl 2-oxopropanoate;nickel
CID 160677893
acetyl 2-oxopropanoate;platinum(2+)
CID 159497532
acetyl 2-oxopropanoate;chromium
CID 160975167
acetyl 2-oxopropanoate;trichloroalumane
CID 174672999
2,4-dimethylpent-2-en-3-yl acetate
CID 12729387
acetyl 3-hydroxy-2-oxohexanoate;alumane
CID 174378337
CID 160689228
CID 160689228
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523

Frequently Asked Questions

What is the IUPAC name of acetyl 3-methyl-2-oxobutanoate?
The IUPAC name of acetyl 3-methyl-2-oxobutanoate (CID 154209478) is acetyl 3-methyl-2-oxobutanoate.
What is the SMILES notation for acetyl 3-methyl-2-oxobutanoate?
The canonical SMILES for acetyl 3-methyl-2-oxobutanoate is CC(=O)OC(=O)C(=O)C(C)C.
What is the InChIKey of acetyl 3-methyl-2-oxobutanoate?
The InChIKey is WHKPBPDXPPKCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(2)6(9)7(10)11-5(3)8/h4H,1-3H3.
What are the key properties of acetyl 3-methyl-2-oxobutanoate?
acetyl 3-methyl-2-oxobutanoate has a molecular weight of 158.15 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-methyl-2-oxobutanoate is sourced from PubChem (CID 154209478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).