1-(tert-butylamino)but-3-en-2-one

C8H15NO — CID 101107639

IUPAC1-(tert-butylamino)but-3-en-2-one
SMILESC=CC(=O)CNC(C)(C)C
InChIInChI=1S/C8H15NO/c1-5-7(10)6-9-8(2,3)4/h5,9H,1,6H2,2-4H3
InChIKeyWJMGELLFGOTWTL-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.13
Rot. Bonds3

About 1-(tert-butylamino)but-3-en-2-one

1-(tert-butylamino)but-3-en-2-one (PubChem CID 101107639) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-(tert-butylamino)but-3-en-2-one.

Molecular Properties

Compound Name1-(tert-butylamino)but-3-en-2-one
PubChem CID101107639
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-(tert-butylamino)but-3-en-2-one
SMILESC=CC(=O)CNC(C)(C)C
InChIInChI=1S/C8H15NO/c1-5-7(10)6-9-8(2,3)4/h5,9H,1,6H2,2-4H3
InChIKeyWJMGELLFGOTWTL-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.13
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 1-(tert-butylamino)but-3-en-2-one?
The IUPAC name of 1-(tert-butylamino)but-3-en-2-one (CID 101107639) is 1-(tert-butylamino)but-3-en-2-one.
What is the SMILES notation for 1-(tert-butylamino)but-3-en-2-one?
The canonical SMILES for 1-(tert-butylamino)but-3-en-2-one is C=CC(=O)CNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)but-3-en-2-one?
The InChIKey is WJMGELLFGOTWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-5-7(10)6-9-8(2,3)4/h5,9H,1,6H2,2-4H3.
What are the key properties of 1-(tert-butylamino)but-3-en-2-one?
1-(tert-butylamino)but-3-en-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)but-3-en-2-one is sourced from PubChem (CID 101107639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).