1-methyl-1,3-dioxolan-1-ium

C4H9O2+ — CID 86164266

IUPAC1-methyl-1,3-dioxolan-1-ium
SMILESC[O+]1CCOC1
InChIInChI=1S/C4H9O2/c1-6-3-2-5-4-6/h2-4H2,1H3/q+1
InChIKeyUJFINAASSZGASJ-UHFFFAOYSA-N
MW89.11 g/mol
LogP0.16
Rot. Bonds

About 1-methyl-1,3-dioxolan-1-ium

1-methyl-1,3-dioxolan-1-ium (PubChem CID 86164266) has the molecular formula C4H9O2+ and a molecular weight of 89.11 g/mol. Its IUPAC name is 1-methyl-1,3-dioxolan-1-ium.

Molecular Properties

Compound Name1-methyl-1,3-dioxolan-1-ium
PubChem CID86164266
Molecular FormulaC4H9O2+
Molecular Weight89.11 g/mol
Exact Mass89.06
IUPAC Name1-methyl-1,3-dioxolan-1-ium
SMILESC[O+]1CCOC1
InChIInChI=1S/C4H9O2/c1-6-3-2-5-4-6/h2-4H2,1H3/q+1
InChIKeyUJFINAASSZGASJ-UHFFFAOYSA-N
XLogP0.16
TPSA11.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.11
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3-dioxolan-1-ium?
The IUPAC name of 1-methyl-1,3-dioxolan-1-ium (CID 86164266) is 1-methyl-1,3-dioxolan-1-ium.
What is the SMILES notation for 1-methyl-1,3-dioxolan-1-ium?
The canonical SMILES for 1-methyl-1,3-dioxolan-1-ium is C[O+]1CCOC1.
What is the InChIKey of 1-methyl-1,3-dioxolan-1-ium?
The InChIKey is UJFINAASSZGASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O2/c1-6-3-2-5-4-6/h2-4H2,1H3/q+1.
What are the key properties of 1-methyl-1,3-dioxolan-1-ium?
1-methyl-1,3-dioxolan-1-ium has a molecular weight of 89.11 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-dioxolan-1-ium is sourced from PubChem (CID 86164266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).