methyl 2-methyl-4-oxobutanoate

C6H10O3 — CID 10931463

IUPACmethyl 2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)CC=O
InChIInChI=1S/C6H10O3/c1-5(3-4-7)6(8)9-2/h4-5H,3H2,1-2H3
InChIKeyMEHIMRNYHHEUFC-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.38
Rot. Bonds3

About methyl 2-methyl-4-oxobutanoate

methyl 2-methyl-4-oxobutanoate (PubChem CID 10931463) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is methyl 2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxobutanoate
PubChem CID10931463
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namemethyl 2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)CC=O
InChIInChI=1S/C6H10O3/c1-5(3-4-7)6(8)9-2/h4-5H,3H2,1-2H3
InChIKeyMEHIMRNYHHEUFC-UHFFFAOYSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxobutanoate?
The IUPAC name of methyl 2-methyl-4-oxobutanoate (CID 10931463) is methyl 2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 2-methyl-4-oxobutanoate?
The canonical SMILES for methyl 2-methyl-4-oxobutanoate is COC(=O)C(C)CC=O.
What is the InChIKey of methyl 2-methyl-4-oxobutanoate?
The InChIKey is MEHIMRNYHHEUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(3-4-7)6(8)9-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2-methyl-4-oxobutanoate?
methyl 2-methyl-4-oxobutanoate has a molecular weight of 130.14 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxobutanoate is sourced from PubChem (CID 10931463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).