2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate

C11H19NO4 — CID 177411870

IUPAC2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate
SMILESC/C=C(\C)C(=O)OCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H19NO4/c1-5-9(2)11(15)16-7-6-12(3,4)8-10(13)14/h5H,6-8H2,1-4H3/b9-5+
InChIKeyQTNMRPYKPKXGRA-WEVVVXLNSA-N
MW229.28 g/mol
LogP-0.68
Rot. Bonds6

About 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate

2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate (PubChem CID 177411870) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate
PubChem CID177411870
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate
SMILESC/C=C(\C)C(=O)OCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H19NO4/c1-5-9(2)11(15)16-7-6-12(3,4)8-10(13)14/h5H,6-8H2,1-4H3/b9-5+
InChIKeyQTNMRPYKPKXGRA-WEVVVXLNSA-N
XLogP-0.68
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride
CID 173312885
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056
2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate
CID 140799706
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
undecyl (E)-2-methylbut-2-enoate
CID 91701896
2-(2-methylbut-2-enoyloxy)ethylphosphonic acid
CID 91184370
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
2-[2-(2-fluorooxyethoxy)ethoxy]ethyl 2-methylbut-2-enoate
CID 173211401
[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
CID 15461361
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate (CID 177411870) is 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate is C/C=C(\C)C(=O)OCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate?
The InChIKey is QTNMRPYKPKXGRA-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-9(2)11(15)16-7-6-12(3,4)8-10(13)14/h5H,6-8H2,1-4H3/b9-5+.
What are the key properties of 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate?
2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate has a molecular weight of 229.28 g/mol, XLogP of -0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]azaniumyl]acetate is sourced from PubChem (CID 177411870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).