trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride

C7H14ClNO — CID 131236732

IUPACtrimethyl-[(E)-3-oxobut-1-enyl]azanium chloride
SMILESCC(=O)/C=C/[N+](C)(C)C.[Cl-]
InChIInChI=1S/C7H14NO.ClH/c1-7(9)5-6-8(2,3)4;/h5-6H,1-4H3;1H/q+1;/p-1/b6-5+;
InChIKeyYHQXHUMLOLMJQN-IPZCTEOASA-M
MW163.65 g/mol
LogP-2.20
Rot. Bonds2

About trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride

trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride (PubChem CID 131236732) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[(E)-3-oxobut-1-enyl]azanium chloride
PubChem CID131236732
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Nametrimethyl-[(E)-3-oxobut-1-enyl]azanium chloride
SMILESCC(=O)/C=C/[N+](C)(C)C.[Cl-]
InChIInChI=1S/C7H14NO.ClH/c1-7(9)5-6-8(2,3)4;/h5-6H,1-4H3;1H/q+1;/p-1/b6-5+;
InChIKeyYHQXHUMLOLMJQN-IPZCTEOASA-M
XLogP-2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 5-2.20
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 trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride?
The IUPAC name of trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride (CID 131236732) is trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride.
What is the SMILES notation for trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride?
The canonical SMILES for trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride is CC(=O)/C=C/[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride?
The InChIKey is YHQXHUMLOLMJQN-IPZCTEOASA-M. The full InChI is InChI=1S/C7H14NO.ClH/c1-7(9)5-6-8(2,3)4;/h5-6H,1-4H3;1H/q+1;/p-1/b6-5+;.
What are the key properties of trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride?
trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride has a molecular weight of 163.65 g/mol, XLogP of -2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride is sourced from PubChem (CID 131236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).