3-ethyl-1,4-dioxane-2-carbaldehyde

C7H12O3 — CID 152632577

IUPAC3-ethyl-1,4-dioxane-2-carbaldehyde
SMILESCCC1OCCOC1C=O
InChIInChI=1S/C7H12O3/c1-2-6-7(5-8)10-4-3-9-6/h5-7H,2-4H2,1H3
InChIKeyZDVQIILXFKGWKS-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.38
Rot. Bonds2

About 3-ethyl-1,4-dioxane-2-carbaldehyde

3-ethyl-1,4-dioxane-2-carbaldehyde (PubChem CID 152632577) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-ethyl-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-1,4-dioxane-2-carbaldehyde
PubChem CID152632577
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-ethyl-1,4-dioxane-2-carbaldehyde
SMILESCCC1OCCOC1C=O
InChIInChI=1S/C7H12O3/c1-2-6-7(5-8)10-4-3-9-6/h5-7H,2-4H2,1H3
InChIKeyZDVQIILXFKGWKS-UHFFFAOYSA-N
XLogP0.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,4-dioxane-2-carbaldehyde?
The IUPAC name of 3-ethyl-1,4-dioxane-2-carbaldehyde (CID 152632577) is 3-ethyl-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for 3-ethyl-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for 3-ethyl-1,4-dioxane-2-carbaldehyde is CCC1OCCOC1C=O.
What is the InChIKey of 3-ethyl-1,4-dioxane-2-carbaldehyde?
The InChIKey is ZDVQIILXFKGWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-6-7(5-8)10-4-3-9-6/h5-7H,2-4H2,1H3.
What are the key properties of 3-ethyl-1,4-dioxane-2-carbaldehyde?
3-ethyl-1,4-dioxane-2-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 152632577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).