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

C10H20ClNO — CID 87803315

IUPACdimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride
SMILESC=C(C)C(=O)C[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C10H20NO.ClH/c1-6-7-11(4,5)8-10(12)9(2)3;/h2,6-8H2,1,3-5H3;1H/q+1;/p-1
InChIKeyKVFFVDVAFFSIIL-UHFFFAOYSA-M
MW205.73 g/mol
LogP-1.38
Rot. Bonds5

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

dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride (PubChem CID 87803315) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride.

Molecular Properties

Compound Namedimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride
PubChem CID87803315
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC Namedimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride
SMILESC=C(C)C(=O)C[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C10H20NO.ClH/c1-6-7-11(4,5)8-10(12)9(2)3;/h2,6-8H2,1,3-5H3;1H/q+1;/p-1
InChIKeyKVFFVDVAFFSIIL-UHFFFAOYSA-M
XLogP-1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 5-1.38
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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Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride?
The IUPAC name of dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride (CID 87803315) is dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride.
What is the SMILES notation for dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride?
The canonical SMILES for dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride is C=C(C)C(=O)C[N+](C)(C)CCC.[Cl-].
What is the InChIKey of dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride?
The InChIKey is KVFFVDVAFFSIIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO.ClH/c1-6-7-11(4,5)8-10(12)9(2)3;/h2,6-8H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride?
dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride has a molecular weight of 205.73 g/mol, XLogP of -1.38, 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 chloride is sourced from PubChem (CID 87803315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).