(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium

C9H16NO3+ — CID 54042919

IUPAC(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium
SMILESCC=CC(=O)OC(=O)C[N+](C)(C)C
InChIInChI=1S/C9H16NO3/c1-5-6-8(11)13-9(12)7-10(2,3)4/h5-6H,7H2,1-4H3/q+1
InChIKeyLNPNYWAWYOYYEI-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.34
Rot. Bonds3

About (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium

(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium (PubChem CID 54042919) has the molecular formula C9H16NO3+ and a molecular weight of 186.23 g/mol. Its IUPAC name is (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium.

Molecular Properties

Compound Name(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium
PubChem CID54042919
Molecular FormulaC9H16NO3+
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium
SMILESCC=CC(=O)OC(=O)C[N+](C)(C)C
InChIInChI=1S/C9H16NO3/c1-5-6-8(11)13-9(12)7-10(2,3)4/h5-6H,7H2,1-4H3/q+1
InChIKeyLNPNYWAWYOYYEI-UHFFFAOYSA-N
XLogP0.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium?
The IUPAC name of (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium (CID 54042919) is (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium.
What is the SMILES notation for (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium?
The canonical SMILES for (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium is CC=CC(=O)OC(=O)C[N+](C)(C)C.
What is the InChIKey of (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium?
The InChIKey is LNPNYWAWYOYYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3/c1-5-6-8(11)13-9(12)7-10(2,3)4/h5-6H,7H2,1-4H3/q+1.
What are the key properties of (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium?
(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium has a molecular weight of 186.23 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium is sourced from PubChem (CID 54042919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).