1-(dimethylamino)-3-methylbut-3-en-2-one

C7H13NO — CID 18730264

IUPAC1-(dimethylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CN(C)C
InChIInChI=1S/C7H13NO/c1-6(2)7(9)5-8(3)4/h1,5H2,2-4H3
InChIKeyFOIJPKCNMRZOLS-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.69
Rot. Bonds3

About 1-(dimethylamino)-3-methylbut-3-en-2-one

1-(dimethylamino)-3-methylbut-3-en-2-one (PubChem CID 18730264) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-(dimethylamino)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(dimethylamino)-3-methylbut-3-en-2-one
PubChem CID18730264
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-(dimethylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CN(C)C
InChIInChI=1S/C7H13NO/c1-6(2)7(9)5-8(3)4/h1,5H2,2-4H3
InChIKeyFOIJPKCNMRZOLS-UHFFFAOYSA-N
XLogP0.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.69
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

Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 86692169
1-[(1-Fluoro-2-methylpropyl)-methylamino]-3-methylbut-3-en-2-one
CID 155037250
3-((Dimethylamino)methyl)but-3-EN-2-one
CID 15666055
Trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium
CID 19069946
1-(Diethylamino)-3-methylbut-3-en-2-one
CID 19599009
4-(Dimethylamino)-2-methylpent-1-en-3-one
CID 20080154
Trimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 20231507
Trimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 20231508
1,4-dimethyl-2H-pyrrol-3-one
CID 59975081
Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 86692170
1-[Ethyl(methyl)amino]-3-methylbut-3-en-2-one
CID 87614986
Dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride
CID 87803315

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(dimethylamino)-3-methylbut-3-en-2-one (CID 18730264) is 1-(dimethylamino)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(dimethylamino)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(dimethylamino)-3-methylbut-3-en-2-one is C=C(C)C(=O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)-3-methylbut-3-en-2-one?
The InChIKey is FOIJPKCNMRZOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2)7(9)5-8(3)4/h1,5H2,2-4H3.
What are the key properties of 1-(dimethylamino)-3-methylbut-3-en-2-one?
1-(dimethylamino)-3-methylbut-3-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-methylbut-3-en-2-one is sourced from PubChem (CID 18730264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).