3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol

C10H18O4 — CID 141326826

IUPAC3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol
SMILESCC(=CCO)C1OCC(C)(C)C[O+]1[O-]
InChIInChI=1S/C10H18O4/c1-8(4-5-11)9-13-6-10(2,3)7-14(9)12/h4,9,11H,5-7H2,1-3H3
InChIKeyZUFFQMFYBNRXTQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.14
Rot. Bonds2

About 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol

3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol (PubChem CID 141326826) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol
PubChem CID141326826
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol
SMILESCC(=CCO)C1OCC(C)(C)C[O+]1[O-]
InChIInChI=1S/C10H18O4/c1-8(4-5-11)9-13-6-10(2,3)7-14(9)12/h4,9,11H,5-7H2,1-3H3
InChIKeyZUFFQMFYBNRXTQ-UHFFFAOYSA-N
XLogP0.14
TPSA55.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol?
The IUPAC name of 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol (CID 141326826) is 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol.
What is the SMILES notation for 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol?
The canonical SMILES for 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol is CC(=CCO)C1OCC(C)(C)C[O+]1[O-].
What is the InChIKey of 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol?
The InChIKey is ZUFFQMFYBNRXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-8(4-5-11)9-13-6-10(2,3)7-14(9)12/h4,9,11H,5-7H2,1-3H3.
What are the key properties of 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol?
3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol has a molecular weight of 202.25 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1-oxido-1,3-dioxan-1-ium-2-yl)but-2-en-1-ol is sourced from PubChem (CID 141326826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).