4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate

C11H19NO4 — CID 87214594

IUPAC4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
SMILESC=C(C)C(=O)OCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C11H19NO4/c1-8(2)11(15)16-7-6-9(10(13)14)12(3,4)5/h9H,1,6-7H2,2-5H3
InChIKeyUBRZNTQZJCWXTC-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.68
Rot. Bonds6

About 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate

4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 87214594) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
PubChem CID87214594
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
SMILESC=C(C)C(=O)OCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C11H19NO4/c1-8(2)11(15)16-7-6-9(10(13)14)12(3,4)5/h9H,1,6-7H2,2-5H3
InChIKeyUBRZNTQZJCWXTC-UHFFFAOYSA-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

6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate
CID 122613583
3-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)propanoate
CID 122612020
tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
CID 174564236
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
2-aminoethyl 2-methylprop-2-enoate;methane
CID 158487497
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
CID 87771040
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
2-(2-aminoethoxy)ethyl 2-methylprop-2-enoate
CID 20573934

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate (CID 87214594) is 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate is C=C(C)C(=O)OCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is UBRZNTQZJCWXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(2)11(15)16-7-6-9(10(13)14)12(3,4)5/h9H,1,6-7H2,2-5H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate?
4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate 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 4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87214594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).