3-methyl-2-(2-oxoethoxy)butanal

C7H12O3 — CID 88894798

IUPAC3-methyl-2-(2-oxoethoxy)butanal
SMILESCC(C)C(C=O)OCC=O
InChIInChI=1S/C7H12O3/c1-6(2)7(5-9)10-4-3-8/h3,5-7H,4H2,1-2H3
InChIKeyGCICSHQQCHZQNS-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.43
Rot. Bonds5

About 3-methyl-2-(2-oxoethoxy)butanal

3-methyl-2-(2-oxoethoxy)butanal (PubChem CID 88894798) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-methyl-2-(2-oxoethoxy)butanal.

Molecular Properties

Compound Name3-methyl-2-(2-oxoethoxy)butanal
PubChem CID88894798
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-methyl-2-(2-oxoethoxy)butanal
SMILESCC(C)C(C=O)OCC=O
InChIInChI=1S/C7H12O3/c1-6(2)7(5-9)10-4-3-8/h3,5-7H,4H2,1-2H3
InChIKeyGCICSHQQCHZQNS-UHFFFAOYSA-N
XLogP0.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.43
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-methyl-2-(2-oxoethoxy)butanal?
The IUPAC name of 3-methyl-2-(2-oxoethoxy)butanal (CID 88894798) is 3-methyl-2-(2-oxoethoxy)butanal.
What is the SMILES notation for 3-methyl-2-(2-oxoethoxy)butanal?
The canonical SMILES for 3-methyl-2-(2-oxoethoxy)butanal is CC(C)C(C=O)OCC=O.
What is the InChIKey of 3-methyl-2-(2-oxoethoxy)butanal?
The InChIKey is GCICSHQQCHZQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(2)7(5-9)10-4-3-8/h3,5-7H,4H2,1-2H3.
What are the key properties of 3-methyl-2-(2-oxoethoxy)butanal?
3-methyl-2-(2-oxoethoxy)butanal has a molecular weight of 144.17 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxoethoxy)butanal is sourced from PubChem (CID 88894798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).