N-ethyl-3-methylbut-3-enamide

C7H13NO — CID 58850731

IUPACN-ethyl-3-methylbut-3-enamide
SMILESC=C(C)CC(=O)NCC
InChIInChI=1S/C7H13NO/c1-4-8-7(9)5-6(2)3/h2,4-5H2,1,3H3,(H,8,9)
InChIKeyQXPDFHQPFLGOGN-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.09
Rot. Bonds3

About N-ethyl-3-methylbut-3-enamide

N-ethyl-3-methylbut-3-enamide (PubChem CID 58850731) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is N-ethyl-3-methylbut-3-enamide.

Molecular Properties

Compound NameN-ethyl-3-methylbut-3-enamide
PubChem CID58850731
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC NameN-ethyl-3-methylbut-3-enamide
SMILESC=C(C)CC(=O)NCC
InChIInChI=1S/C7H13NO/c1-4-8-7(9)5-6(2)3/h2,4-5H2,1,3H3,(H,8,9)
InChIKeyQXPDFHQPFLGOGN-UHFFFAOYSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methylbut-3-enamide?
The IUPAC name of N-ethyl-3-methylbut-3-enamide (CID 58850731) is N-ethyl-3-methylbut-3-enamide.
What is the SMILES notation for N-ethyl-3-methylbut-3-enamide?
The canonical SMILES for N-ethyl-3-methylbut-3-enamide is C=C(C)CC(=O)NCC.
What is the InChIKey of N-ethyl-3-methylbut-3-enamide?
The InChIKey is QXPDFHQPFLGOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-8-7(9)5-6(2)3/h2,4-5H2,1,3H3,(H,8,9).
What are the key properties of N-ethyl-3-methylbut-3-enamide?
N-ethyl-3-methylbut-3-enamide has a molecular weight of 127.19 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylbut-3-enamide is sourced from PubChem (CID 58850731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).