ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium

C9H18NO+ — CID 86692170

IUPACethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
SMILESC=C(C)C(=O)C[N+](C)(C)CC
InChIInChI=1S/C9H18NO/c1-6-10(4,5)7-9(11)8(2)3/h2,6-7H2,1,3-5H3/q+1
InChIKeyDSNUMCVVLPZLKT-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.23
Rot. Bonds4

About ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium

ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium (PubChem CID 86692170) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium.

Molecular Properties

Compound Nameethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
PubChem CID86692170
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Nameethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
SMILESC=C(C)C(=O)C[N+](C)(C)CC
InChIInChI=1S/C9H18NO/c1-6-10(4,5)7-9(11)8(2)3/h2,6-7H2,1,3-5H3/q+1
InChIKeyDSNUMCVVLPZLKT-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.23
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 ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The IUPAC name of ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium (CID 86692170) is ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium.
What is the SMILES notation for ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The canonical SMILES for ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium is C=C(C)C(=O)C[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The InChIKey is DSNUMCVVLPZLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO/c1-6-10(4,5)7-9(11)8(2)3/h2,6-7H2,1,3-5H3/q+1.
What are the key properties of ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium has a molecular weight of 156.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium is sourced from PubChem (CID 86692170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).