2-propan-2-ylbut-3-enamide

C7H13NO — CID 147296462

IUPAC2-propan-2-ylbut-3-enamide
SMILESC=CC(C(N)=O)C(C)C
InChIInChI=1S/C7H13NO/c1-4-6(5(2)3)7(8)9/h4-6H,1H2,2-3H3,(H2,8,9)
InChIKeyCVFGDXSUFZRTTR-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.93
Rot. Bonds3

About 2-propan-2-ylbut-3-enamide

2-propan-2-ylbut-3-enamide (PubChem CID 147296462) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-propan-2-ylbut-3-enamide.

Molecular Properties

Compound Name2-propan-2-ylbut-3-enamide
PubChem CID147296462
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-propan-2-ylbut-3-enamide
SMILESC=CC(C(N)=O)C(C)C
InChIInChI=1S/C7H13NO/c1-4-6(5(2)3)7(8)9/h4-6H,1H2,2-3H3,(H2,8,9)
InChIKeyCVFGDXSUFZRTTR-UHFFFAOYSA-N
XLogP0.93
TPSA43.09 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 ≤ 50.93
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 2-propan-2-ylbut-3-enamide?
The IUPAC name of 2-propan-2-ylbut-3-enamide (CID 147296462) is 2-propan-2-ylbut-3-enamide.
What is the SMILES notation for 2-propan-2-ylbut-3-enamide?
The canonical SMILES for 2-propan-2-ylbut-3-enamide is C=CC(C(N)=O)C(C)C.
What is the InChIKey of 2-propan-2-ylbut-3-enamide?
The InChIKey is CVFGDXSUFZRTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-6(5(2)3)7(8)9/h4-6H,1H2,2-3H3,(H2,8,9).
What are the key properties of 2-propan-2-ylbut-3-enamide?
2-propan-2-ylbut-3-enamide has a molecular weight of 127.19 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylbut-3-enamide is sourced from PubChem (CID 147296462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).