dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium

C10H20NO+ — CID 87803316

IUPACdimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium
SMILESC=C(C)C(=O)C[N+](C)(C)CCC
InChIInChI=1S/C10H20NO/c1-6-7-11(4,5)8-10(12)9(2)3/h2,6-8H2,1,3-5H3/q+1
InChIKeyRYGQSYFMNGPOED-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.62
Rot. Bonds5

About dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium

dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium (PubChem CID 87803316) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium.

Molecular Properties

Compound Namedimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium
PubChem CID87803316
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Namedimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium
SMILESC=C(C)C(=O)C[N+](C)(C)CCC
InChIInChI=1S/C10H20NO/c1-6-7-11(4,5)8-10(12)9(2)3/h2,6-8H2,1,3-5H3/q+1
InChIKeyRYGQSYFMNGPOED-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Meth)acryloylethyltrimethylammonium chloride
CID 20231506
Demm-I
CID 23154909
Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 86692169
Methacryl aminopropyltrimethylammonium chloride
CID 87310070
1-[(1-Fluoro-2-methylpropyl)-methylamino]-3-methylbut-3-en-2-one
CID 155037250
3-Diethylaminomethylbut-3-en-2-one
CID 12944325
5-(Diethylamino)-2-methylpent-1-en-3-one
CID 18510002
1-(Dimethylamino)-3-methylbut-3-en-2-one
CID 18730264
Trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium iodide
CID 19069945
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

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium?
The IUPAC name of dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium (CID 87803316) is dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium.
What is the SMILES notation for dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium?
The canonical SMILES for dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium is C=C(C)C(=O)C[N+](C)(C)CCC.
What is the InChIKey of dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium?
The InChIKey is RYGQSYFMNGPOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO/c1-6-7-11(4,5)8-10(12)9(2)3/h2,6-8H2,1,3-5H3/q+1.
What are the key properties of dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium?
dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium has a molecular weight of 170.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium is sourced from PubChem (CID 87803316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).