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

C7H12O3 — CID 146155190

IUPAC3,3-dimethyl-1,4-dioxane-2-carbaldehyde
SMILESCC1(C)OCCOC1C=O
InChIInChI=1S/C7H12O3/c1-7(2)6(5-8)9-3-4-10-7/h5-6H,3-4H2,1-2H3
InChIKeyONDDOXAGFAIHBE-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.38
Rot. Bonds1

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

3,3-dimethyl-1,4-dioxane-2-carbaldehyde (PubChem CID 146155190) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3,3-dimethyl-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethyl-1,4-dioxane-2-carbaldehyde
PubChem CID146155190
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3,3-dimethyl-1,4-dioxane-2-carbaldehyde
SMILESCC1(C)OCCOC1C=O
InChIInChI=1S/C7H12O3/c1-7(2)6(5-8)9-3-4-10-7/h5-6H,3-4H2,1-2H3
InChIKeyONDDOXAGFAIHBE-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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Related Compounds

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CID 139258184
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CID 129361258
CID 129361258
CID 130068068
CID 130068068
CID 130068069
CID 130068069
CID 142778222
CID 142778222
CID 151889346
CID 151889346
CID 152632577
CID 152632577
CID 163938961
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CID 174452581
CID 174452581

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,4-dioxane-2-carbaldehyde?
The IUPAC name of 3,3-dimethyl-1,4-dioxane-2-carbaldehyde (CID 146155190) is 3,3-dimethyl-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for 3,3-dimethyl-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for 3,3-dimethyl-1,4-dioxane-2-carbaldehyde is CC1(C)OCCOC1C=O.
What is the InChIKey of 3,3-dimethyl-1,4-dioxane-2-carbaldehyde?
The InChIKey is ONDDOXAGFAIHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)6(5-8)9-3-4-10-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,4-dioxane-2-carbaldehyde?
3,3-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 3,3-dimethyl-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 146155190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).