(4-methyl-1,3-dioxan-2-ylidene)oxidanium

C5H9O3+ — CID 143349636

IUPAC(4-methyl-1,3-dioxan-2-ylidene)oxidanium
SMILES[H]/[O+]=C1\OCCC(C)O1
InChIInChI=1S/C5H8O3/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3/p+1
InChIKeyOVDQEUFSGODEBT-UHFFFAOYSA-O
MW117.12 g/mol
LogP0.27
Rot. Bonds

About (4-methyl-1,3-dioxan-2-ylidene)oxidanium

(4-methyl-1,3-dioxan-2-ylidene)oxidanium (PubChem CID 143349636) has the molecular formula C5H9O3+ and a molecular weight of 117.12 g/mol. Its IUPAC name is (4-methyl-1,3-dioxan-2-ylidene)oxidanium.

Molecular Properties

Compound Name(4-methyl-1,3-dioxan-2-ylidene)oxidanium
PubChem CID143349636
Molecular FormulaC5H9O3+
Molecular Weight117.12 g/mol
Exact Mass117.05
IUPAC Name(4-methyl-1,3-dioxan-2-ylidene)oxidanium
SMILES[H]/[O+]=C1\OCCC(C)O1
InChIInChI=1S/C5H8O3/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3/p+1
InChIKeyOVDQEUFSGODEBT-UHFFFAOYSA-O
XLogP0.27
TPSA39.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-methyl-1,3-dioxan-2-ylidene)oxidanium?
The IUPAC name of (4-methyl-1,3-dioxan-2-ylidene)oxidanium (CID 143349636) is (4-methyl-1,3-dioxan-2-ylidene)oxidanium.
What is the SMILES notation for (4-methyl-1,3-dioxan-2-ylidene)oxidanium?
The canonical SMILES for (4-methyl-1,3-dioxan-2-ylidene)oxidanium is [H]/[O+]=C1\OCCC(C)O1.
What is the InChIKey of (4-methyl-1,3-dioxan-2-ylidene)oxidanium?
The InChIKey is OVDQEUFSGODEBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8O3/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3/p+1.
What are the key properties of (4-methyl-1,3-dioxan-2-ylidene)oxidanium?
(4-methyl-1,3-dioxan-2-ylidene)oxidanium has a molecular weight of 117.12 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-dioxan-2-ylidene)oxidanium is sourced from PubChem (CID 143349636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).