2-(dimethylaminomethylidene)-3-methylbutanoic acid

C8H15NO2 — CID 54256817

IUPAC2-(dimethylaminomethylidene)-3-methylbutanoic acid
SMILESCC(C)C(=CN(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)7(8(10)11)5-9(3)4/h5-6H,1-4H3,(H,10,11)
InChIKeyRAQSZDRBTMARAX-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.17
Rot. Bonds3

About 2-(dimethylaminomethylidene)-3-methylbutanoic acid

2-(dimethylaminomethylidene)-3-methylbutanoic acid (PubChem CID 54256817) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-3-methylbutanoic acid
PubChem CID54256817
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-(dimethylaminomethylidene)-3-methylbutanoic acid
SMILESCC(C)C(=CN(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)7(8(10)11)5-9(3)4/h5-6H,1-4H3,(H,10,11)
InChIKeyRAQSZDRBTMARAX-UHFFFAOYSA-N
XLogP1.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.17
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 2-(dimethylaminomethylidene)-3-methylbutanoic acid?
The IUPAC name of 2-(dimethylaminomethylidene)-3-methylbutanoic acid (CID 54256817) is 2-(dimethylaminomethylidene)-3-methylbutanoic acid.
What is the SMILES notation for 2-(dimethylaminomethylidene)-3-methylbutanoic acid?
The canonical SMILES for 2-(dimethylaminomethylidene)-3-methylbutanoic acid is CC(C)C(=CN(C)C)C(=O)O.
What is the InChIKey of 2-(dimethylaminomethylidene)-3-methylbutanoic acid?
The InChIKey is RAQSZDRBTMARAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)7(8(10)11)5-9(3)4/h5-6H,1-4H3,(H,10,11).
What are the key properties of 2-(dimethylaminomethylidene)-3-methylbutanoic acid?
2-(dimethylaminomethylidene)-3-methylbutanoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-3-methylbutanoic acid is sourced from PubChem (CID 54256817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).