6,6-dimethyl-1,4-dioxane-2-carbaldehyde

C7H12O3 — CID 130068068

IUPAC6,6-dimethyl-1,4-dioxane-2-carbaldehyde
SMILESCC1(C)COCC(C=O)O1
InChIInChI=1S/C7H12O3/c1-7(2)5-9-4-6(3-8)10-7/h3,6H,4-5H2,1-2H3
InChIKeyHJXUHEYEVNTSHL-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.38
Rot. Bonds1

About 6,6-dimethyl-1,4-dioxane-2-carbaldehyde

6,6-dimethyl-1,4-dioxane-2-carbaldehyde (PubChem CID 130068068) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 6,6-dimethyl-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name6,6-dimethyl-1,4-dioxane-2-carbaldehyde
PubChem CID130068068
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name6,6-dimethyl-1,4-dioxane-2-carbaldehyde
SMILESCC1(C)COCC(C=O)O1
InChIInChI=1S/C7H12O3/c1-7(2)5-9-4-6(3-8)10-7/h3,6H,4-5H2,1-2H3
InChIKeyHJXUHEYEVNTSHL-UHFFFAOYSA-N
XLogP0.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 6,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The IUPAC name of 6,6-dimethyl-1,4-dioxane-2-carbaldehyde (CID 130068068) is 6,6-dimethyl-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for 6,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for 6,6-dimethyl-1,4-dioxane-2-carbaldehyde is CC1(C)COCC(C=O)O1.
What is the InChIKey of 6,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The InChIKey is HJXUHEYEVNTSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)5-9-4-6(3-8)10-7/h3,6H,4-5H2,1-2H3.
What are the key properties of 6,6-dimethyl-1,4-dioxane-2-carbaldehyde?
6,6-dimethyl-1,4-dioxane-2-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 130068068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).