methyl 2-acetyl-3-oxobutanoate

C7H10O4 — CID 20736

IUPACmethyl 2-acetyl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3
InChIKeyUHCPCQYUMVLUKU-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.05
Rot. Bonds3

About methyl 2-acetyl-3-oxobutanoate

methyl 2-acetyl-3-oxobutanoate (PubChem CID 20736) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl 2-acetyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-oxobutanoate
PubChem CID20736
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl 2-acetyl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3
InChIKeyUHCPCQYUMVLUKU-UHFFFAOYSA-N
XLogP-0.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-oxobutanoate?
The IUPAC name of methyl 2-acetyl-3-oxobutanoate (CID 20736) is methyl 2-acetyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-acetyl-3-oxobutanoate?
The canonical SMILES for methyl 2-acetyl-3-oxobutanoate is COC(=O)C(C(C)=O)C(C)=O.
What is the InChIKey of methyl 2-acetyl-3-oxobutanoate?
The InChIKey is UHCPCQYUMVLUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3.
What are the key properties of methyl 2-acetyl-3-oxobutanoate?
methyl 2-acetyl-3-oxobutanoate has a molecular weight of 158.15 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-oxobutanoate is sourced from PubChem (CID 20736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).