2-ethyl-3-methylbut-2-enamide

C7H13NO — CID 55290055

IUPAC2-ethyl-3-methylbut-2-enamide
SMILESCCC(C(N)=O)=C(C)C
InChIInChI=1S/C7H13NO/c1-4-6(5(2)3)7(8)9/h4H2,1-3H3,(H2,8,9)
InChIKeyCIQRFIBIJDVLKP-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.22
Rot. Bonds2

About 2-ethyl-3-methylbut-2-enamide

2-ethyl-3-methylbut-2-enamide (PubChem CID 55290055) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-ethyl-3-methylbut-2-enamide.

Molecular Properties

Compound Name2-ethyl-3-methylbut-2-enamide
PubChem CID55290055
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-ethyl-3-methylbut-2-enamide
SMILESCCC(C(N)=O)=C(C)C
InChIInChI=1S/C7H13NO/c1-4-6(5(2)3)7(8)9/h4H2,1-3H3,(H2,8,9)
InChIKeyCIQRFIBIJDVLKP-UHFFFAOYSA-N
XLogP1.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethyl-3-methylbut-2-enamide?
The IUPAC name of 2-ethyl-3-methylbut-2-enamide (CID 55290055) is 2-ethyl-3-methylbut-2-enamide.
What is the SMILES notation for 2-ethyl-3-methylbut-2-enamide?
The canonical SMILES for 2-ethyl-3-methylbut-2-enamide is CCC(C(N)=O)=C(C)C.
What is the InChIKey of 2-ethyl-3-methylbut-2-enamide?
The InChIKey is CIQRFIBIJDVLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-6(5(2)3)7(8)9/h4H2,1-3H3,(H2,8,9).
What are the key properties of 2-ethyl-3-methylbut-2-enamide?
2-ethyl-3-methylbut-2-enamide has a molecular weight of 127.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methylbut-2-enamide is sourced from PubChem (CID 55290055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).