methyl 2-(dimethylaminomethylidene)-3-oxobutanoate

C8H13NO3 — CID 53395488

IUPACmethyl 2-(dimethylaminomethylidene)-3-oxobutanoate
SMILESCOC(=O)C(=CN(C)C)C(C)=O
InChIInChI=1S/C8H13NO3/c1-6(10)7(5-9(2)3)8(11)12-4/h5H,1-4H3
InChIKeyRPFZLULJSPXVDO-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.19
Rot. Bonds3

About methyl 2-(dimethylaminomethylidene)-3-oxobutanoate

methyl 2-(dimethylaminomethylidene)-3-oxobutanoate (PubChem CID 53395488) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-(dimethylaminomethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(dimethylaminomethylidene)-3-oxobutanoate
PubChem CID53395488
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-(dimethylaminomethylidene)-3-oxobutanoate
SMILESCOC(=O)C(=CN(C)C)C(C)=O
InChIInChI=1S/C8H13NO3/c1-6(10)7(5-9(2)3)8(11)12-4/h5H,1-4H3
InChIKeyRPFZLULJSPXVDO-UHFFFAOYSA-N
XLogP0.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylaminomethylidene)-3-oxobutanoate?
The IUPAC name of methyl 2-(dimethylaminomethylidene)-3-oxobutanoate (CID 53395488) is methyl 2-(dimethylaminomethylidene)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(dimethylaminomethylidene)-3-oxobutanoate?
The canonical SMILES for methyl 2-(dimethylaminomethylidene)-3-oxobutanoate is COC(=O)C(=CN(C)C)C(C)=O.
What is the InChIKey of methyl 2-(dimethylaminomethylidene)-3-oxobutanoate?
The InChIKey is RPFZLULJSPXVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)7(5-9(2)3)8(11)12-4/h5H,1-4H3.
What are the key properties of methyl 2-(dimethylaminomethylidene)-3-oxobutanoate?
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate has a molecular weight of 171.20 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylaminomethylidene)-3-oxobutanoate is sourced from PubChem (CID 53395488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).