(E)-4-(dimethylamino)but-3-en-2-one

C6H11NO — CID 5369152

IUPAC(E)-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)/C=C/N(C)C
InChIInChI=1S/C6H11NO/c1-6(8)4-5-7(2)3/h4-5H,1-3H3/b5-4+
InChIKeyQPWSKIGAQZAJKS-SNAWJCMRSA-N
MW113.16 g/mol
LogP0.65
Rot. Bonds2

About (E)-4-(dimethylamino)but-3-en-2-one

(E)-4-(dimethylamino)but-3-en-2-one (PubChem CID 5369152) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-3-en-2-one
PubChem CID5369152
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name(E)-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)/C=C/N(C)C
InChIInChI=1S/C6H11NO/c1-6(8)4-5-7(2)3/h4-5H,1-3H3/b5-4+
InChIKeyQPWSKIGAQZAJKS-SNAWJCMRSA-N
XLogP0.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2063589
N-Methyl-4-pyridone
CID 136515
1-Methyl-2,3-dihydropyridin-4-one
CID 573816
(3E)-4-(dimethylamino)-1,1,1-trifluoro-3-buten-2-one
CID 2779437
methyl b-(N-ethyl) aminovinyl ketone
CID 10678206
(E)-4-Methylamino-but-3-en-2-one
CID 13010871
3-Buten-2-one, 4-(methylamino)-, (Z)-
CID 23278647
4-Diethylamino-1,1,1-trifluorobut-3-en-2-one
CID 5702851
4-(Dimethylamino)but-3-en-2-one
CID 566952
Pyridine, 2-chloro-1,4-dihydro-1-methyl-4-oxo-
CID 123233898
(1E,4E)-1,5-bis(dimethylamino)penta-1,4-dien-3-one
CID 12404638
1-Vinyl-4-pyridone
CID 13695371

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of (E)-4-(dimethylamino)but-3-en-2-one (CID 5369152) is (E)-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-(dimethylamino)but-3-en-2-one is CC(=O)/C=C/N(C)C.
What is the InChIKey of (E)-4-(dimethylamino)but-3-en-2-one?
The InChIKey is QPWSKIGAQZAJKS-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H11NO/c1-6(8)4-5-7(2)3/h4-5H,1-3H3/b5-4+.
What are the key properties of (E)-4-(dimethylamino)but-3-en-2-one?
(E)-4-(dimethylamino)but-3-en-2-one has a molecular weight of 113.16 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 5369152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).