trimethyl(3-oxopent-4-enyl)azanium chloride

C8H16ClNO — CID 22228770

IUPACtrimethyl(3-oxopent-4-enyl)azanium chloride
SMILESC=CC(=O)CC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H16NO.ClH/c1-5-8(10)6-7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1
InChIKeyICKIMNNCJKMGAT-UHFFFAOYSA-M
MW177.67 g/mol
LogP-2.16
Rot. Bonds4

About trimethyl(3-oxopent-4-enyl)azanium chloride

trimethyl(3-oxopent-4-enyl)azanium chloride (PubChem CID 22228770) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is trimethyl(3-oxopent-4-enyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(3-oxopent-4-enyl)azanium chloride
PubChem CID22228770
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Nametrimethyl(3-oxopent-4-enyl)azanium chloride
SMILESC=CC(=O)CC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H16NO.ClH/c1-5-8(10)6-7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1
InChIKeyICKIMNNCJKMGAT-UHFFFAOYSA-M
XLogP-2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 5-2.16
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(3-oxopent-4-enyl)azanium chloride?
The IUPAC name of trimethyl(3-oxopent-4-enyl)azanium chloride (CID 22228770) is trimethyl(3-oxopent-4-enyl)azanium chloride.
What is the SMILES notation for trimethyl(3-oxopent-4-enyl)azanium chloride?
The canonical SMILES for trimethyl(3-oxopent-4-enyl)azanium chloride is C=CC(=O)CC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl(3-oxopent-4-enyl)azanium chloride?
The InChIKey is ICKIMNNCJKMGAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.ClH/c1-5-8(10)6-7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(3-oxopent-4-enyl)azanium chloride?
trimethyl(3-oxopent-4-enyl)azanium chloride has a molecular weight of 177.67 g/mol, XLogP of -2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-oxopent-4-enyl)azanium chloride is sourced from PubChem (CID 22228770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).