2-ethoxy-3-methoxybutanedial

C7H12O4 — CID 18982705

IUPAC2-ethoxy-3-methoxybutanedial
SMILESCCOC(C=O)C(C=O)OC
InChIInChI=1S/C7H12O4/c1-3-11-7(5-9)6(4-8)10-2/h4-7H,3H2,1-2H3
InChIKeyQOARAOSAUSPKDL-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.20
Rot. Bonds6

About 2-ethoxy-3-methoxybutanedial

2-ethoxy-3-methoxybutanedial (PubChem CID 18982705) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-ethoxy-3-methoxybutanedial.

Molecular Properties

Compound Name2-ethoxy-3-methoxybutanedial
PubChem CID18982705
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-ethoxy-3-methoxybutanedial
SMILESCCOC(C=O)C(C=O)OC
InChIInChI=1S/C7H12O4/c1-3-11-7(5-9)6(4-8)10-2/h4-7H,3H2,1-2H3
InChIKeyQOARAOSAUSPKDL-UHFFFAOYSA-N
XLogP-0.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethoxy-3-methoxybutanedial 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-ethoxy-3-methoxybutanedial?
The IUPAC name of 2-ethoxy-3-methoxybutanedial (CID 18982705) is 2-ethoxy-3-methoxybutanedial.
What is the SMILES notation for 2-ethoxy-3-methoxybutanedial?
The canonical SMILES for 2-ethoxy-3-methoxybutanedial is CCOC(C=O)C(C=O)OC.
What is the InChIKey of 2-ethoxy-3-methoxybutanedial?
The InChIKey is QOARAOSAUSPKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-11-7(5-9)6(4-8)10-2/h4-7H,3H2,1-2H3.
What are the key properties of 2-ethoxy-3-methoxybutanedial?
2-ethoxy-3-methoxybutanedial has a molecular weight of 160.17 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-methoxybutanedial is sourced from PubChem (CID 18982705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).