2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde

C7H10O4 — CID 163938961

IUPAC2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde
SMILESCC1OCC(C)(C=O)OC1=O
InChIInChI=1S/C7H10O4/c1-5-6(9)11-7(2,3-8)4-10-5/h3,5H,4H2,1-2H3
InChIKeyRPHKLELDFBNTAP-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.09
Rot. Bonds1

About 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde

2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde (PubChem CID 163938961) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde
PubChem CID163938961
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde
SMILESCC1OCC(C)(C=O)OC1=O
InChIInChI=1S/C7H10O4/c1-5-6(9)11-7(2,3-8)4-10-5/h3,5H,4H2,1-2H3
InChIKeyRPHKLELDFBNTAP-UHFFFAOYSA-N
XLogP-0.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde?
The IUPAC name of 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde (CID 163938961) is 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde is CC1OCC(C)(C=O)OC1=O.
What is the InChIKey of 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde?
The InChIKey is RPHKLELDFBNTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5-6(9)11-7(2,3-8)4-10-5/h3,5H,4H2,1-2H3.
What are the key properties of 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde?
2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde has a molecular weight of 158.15 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-oxo-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 163938961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).