trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium

C12H20NO3+ — CID 139829236

IUPACtrimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium
SMILESC=C(C)C(=O)C(=C)C(=O)OC(C)[N+](C)(C)C
InChIInChI=1S/C12H20NO3/c1-8(2)11(14)9(3)12(15)16-10(4)13(5,6)7/h10H,1,3H2,2,4-7H3/q+1
InChIKeyVQVPFOLCDCBXOF-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.28
Rot. Bonds5

About trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium

trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium (PubChem CID 139829236) has the molecular formula C12H20NO3+ and a molecular weight of 226.30 g/mol. Its IUPAC name is trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium
PubChem CID139829236
Molecular FormulaC12H20NO3+
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC Nametrimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium
SMILESC=C(C)C(=O)C(=C)C(=O)OC(C)[N+](C)(C)C
InChIInChI=1S/C12H20NO3/c1-8(2)11(14)9(3)12(15)16-10(4)13(5,6)7/h10H,1,3H2,2,4-7H3/q+1
InChIKeyVQVPFOLCDCBXOF-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040
1-hydroxyethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 18552290
trimethyl-[1-[2-(prop-2-enoylamino)prop-2-enoyloxy]ethyl]azanium chloride
CID 174781364
trimethoxy-[1-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 175093627
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-propylazanium bromide
CID 175171875
propan-2-yl 2-methylprop-2-enoate
CID 146421311
trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium
CID 20975838
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
trimethyl-[1-(2-methylprop-2-enoyloxy)prop-2-enyl]azanium
CID 87588648
trimethyl-[2-(2-methylprop-2-enoyloxy)propylamino]azanium
CID 174605040
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 166790157

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium?
The IUPAC name of trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium (CID 139829236) is trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium.
What is the SMILES notation for trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium?
The canonical SMILES for trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium is C=C(C)C(=O)C(=C)C(=O)OC(C)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium?
The InChIKey is VQVPFOLCDCBXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3/c1-8(2)11(14)9(3)12(15)16-10(4)13(5,6)7/h10H,1,3H2,2,4-7H3/q+1.
What are the key properties of trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium?
trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium has a molecular weight of 226.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium is sourced from PubChem (CID 139829236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).