dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium

C9H16NO2+ — CID 87926209

IUPACdimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(C)C(C)(C)C=O
InChIInChI=1S/C9H16NO2/c1-6-8(12)10(4,5)9(2,3)7-11/h6-7H,1H2,2-5H3/q+1
InChIKeyUIOUKNIURDJYQZ-UHFFFAOYSA-N
MW170.23 g/mol
LogP0.75
Rot. Bonds3

About dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium

dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium (PubChem CID 87926209) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium.

Molecular Properties

Compound Namedimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium
PubChem CID87926209
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Namedimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(C)C(C)(C)C=O
InChIInChI=1S/C9H16NO2/c1-6-8(12)10(4,5)9(2,3)7-11/h6-7H,1H2,2-5H3/q+1
InChIKeyUIOUKNIURDJYQZ-UHFFFAOYSA-N
XLogP0.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium?
The IUPAC name of dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium (CID 87926209) is dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium.
What is the SMILES notation for dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium?
The canonical SMILES for dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium is C=CC(=O)[N+](C)(C)C(C)(C)C=O.
What is the InChIKey of dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium?
The InChIKey is UIOUKNIURDJYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO2/c1-6-8(12)10(4,5)9(2,3)7-11/h6-7H,1H2,2-5H3/q+1.
What are the key properties of dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium?
dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium has a molecular weight of 170.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methyl-1-oxopropan-2-yl)-prop-2-enoylazanium is sourced from PubChem (CID 87926209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).