ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium

C12H24NO2+ — CID 57233197

IUPACethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium
SMILESCCC=C(C)C(=O)OCC[N+](C)(C)CC
InChIInChI=1S/C12H24NO2/c1-6-8-11(3)12(14)15-10-9-13(4,5)7-2/h8H,6-7,9-10H2,1-5H3/q+1
InChIKeyLUIFFFUIJIMFLO-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.98
Rot. Bonds6

About ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium

ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium (PubChem CID 57233197) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium
PubChem CID57233197
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Nameethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium
SMILESCCC=C(C)C(=O)OCC[N+](C)(C)CC
InChIInChI=1S/C12H24NO2/c1-6-8-11(3)12(14)15-10-9-13(4,5)7-2/h8H,6-7,9-10H2,1-5H3/q+1
InChIKeyLUIFFFUIJIMFLO-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(2-methylpent-2-enoyloxy)ethyl]azanium?
The IUPAC name of ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium (CID 57233197) is ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium?
The canonical SMILES for ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium is CCC=C(C)C(=O)OCC[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium?
The InChIKey is LUIFFFUIJIMFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO2/c1-6-8-11(3)12(14)15-10-9-13(4,5)7-2/h8H,6-7,9-10H2,1-5H3/q+1.
What are the key properties of ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium?
ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium has a molecular weight of 214.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[2-(2-methylpent-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 57233197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).