4-(dimethylamino)-2-methylidene-4-oxobutanoic acid

C7H11NO3 — CID 87805230

IUPAC4-(dimethylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(7(10)11)4-6(9)8(2)3/h1,4H2,2-3H3,(H,10,11)
InChIKeyTZQOZDAKBXBOLY-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.11
Rot. Bonds3

About 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid

4-(dimethylamino)-2-methylidene-4-oxobutanoic acid (PubChem CID 87805230) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-methylidene-4-oxobutanoic acid
PubChem CID87805230
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-(dimethylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(7(10)11)4-6(9)8(2)3/h1,4H2,2-3H3,(H,10,11)
InChIKeyTZQOZDAKBXBOLY-UHFFFAOYSA-N
XLogP0.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid (CID 87805230) is 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)N(C)C)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is TZQOZDAKBXBOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(7(10)11)4-6(9)8(2)3/h1,4H2,2-3H3,(H,10,11).
What are the key properties of 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid?
4-(dimethylamino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 87805230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).