(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide

C9H15NO2 — CID 163385159

IUPAC(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide
SMILESC/C(C=O)=C(/C)C(=O)NC(C)C
InChIInChI=1S/C9H15NO2/c1-6(2)10-9(12)8(4)7(3)5-11/h5-6H,1-4H3,(H,10,12)/b8-7+
InChIKeyDEJHNRKEFZHMGT-BQYQJAHWSA-N
MW169.22 g/mol
LogP1.05
Rot. Bonds3

About (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide

(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide (PubChem CID 163385159) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide
PubChem CID163385159
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide
SMILESC/C(C=O)=C(/C)C(=O)NC(C)C
InChIInChI=1S/C9H15NO2/c1-6(2)10-9(12)8(4)7(3)5-11/h5-6H,1-4H3,(H,10,12)/b8-7+
InChIKeyDEJHNRKEFZHMGT-BQYQJAHWSA-N
XLogP1.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide (CID 163385159) is (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide is C/C(C=O)=C(/C)C(=O)NC(C)C.
What is the InChIKey of (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide?
The InChIKey is DEJHNRKEFZHMGT-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)10-9(12)8(4)7(3)5-11/h5-6H,1-4H3,(H,10,12)/b8-7+.
What are the key properties of (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide?
(E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide has a molecular weight of 169.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethyl-4-oxo-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 163385159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).