3,3-diethoxypropanal

C7H14O3 — CID 12533992

IUPAC3,3-diethoxypropanal
SMILESCCOC(CC=O)OCC
InChIInChI=1S/C7H14O3/c1-3-9-7(5-6-8)10-4-2/h6-7H,3-5H2,1-2H3
InChIKeyWTRPATCGXBMKKJ-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.97
Rot. Bonds6

About 3,3-diethoxypropanal

3,3-diethoxypropanal (PubChem CID 12533992) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3,3-diethoxypropanal.

Molecular Properties

Compound Name3,3-diethoxypropanal
PubChem CID12533992
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3,3-diethoxypropanal
SMILESCCOC(CC=O)OCC
InChIInChI=1S/C7H14O3/c1-3-9-7(5-6-8)10-4-2/h6-7H,3-5H2,1-2H3
InChIKeyWTRPATCGXBMKKJ-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-diethoxypropanal 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 3,3-diethoxypropanal?
The IUPAC name of 3,3-diethoxypropanal (CID 12533992) is 3,3-diethoxypropanal.
What is the SMILES notation for 3,3-diethoxypropanal?
The canonical SMILES for 3,3-diethoxypropanal is CCOC(CC=O)OCC.
What is the InChIKey of 3,3-diethoxypropanal?
The InChIKey is WTRPATCGXBMKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-9-7(5-6-8)10-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,3-diethoxypropanal?
3,3-diethoxypropanal has a molecular weight of 146.19 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropanal is sourced from PubChem (CID 12533992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).