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

C9H18ClNO — CID 86692169

IUPACethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
SMILESC=C(C)C(=O)C[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C9H18NO.ClH/c1-6-10(4,5)7-9(11)8(2)3;/h2,6-7H2,1,3-5H3;1H/q+1;/p-1
InChIKeyAMFZXVSYJYDGJD-UHFFFAOYSA-M
MW191.70 g/mol
LogP-1.77
Rot. Bonds4

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

ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride (PubChem CID 86692169) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride.

Molecular Properties

Compound Nameethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
PubChem CID86692169
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Nameethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
SMILESC=C(C)C(=O)C[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C9H18NO.ClH/c1-6-10(4,5)7-9(11)8(2)3;/h2,6-7H2,1,3-5H3;1H/q+1;/p-1
InChIKeyAMFZXVSYJYDGJD-UHFFFAOYSA-M
XLogP-1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 5-1.77
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 chloride?
The IUPAC name of ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride (CID 86692169) is ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride.
What is the SMILES notation for ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
The canonical SMILES for ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride is C=C(C)C(=O)C[N+](C)(C)CC.[Cl-].
What is the InChIKey of ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
The InChIKey is AMFZXVSYJYDGJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO.ClH/c1-6-10(4,5)7-9(11)8(2)3;/h2,6-7H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride has a molecular weight of 191.70 g/mol, XLogP of -1.77, 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 chloride is sourced from PubChem (CID 86692169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).