2-(2-methoxybut-3-enoxy)acetaldehyde

C7H12O3 — CID 58405991

IUPAC2-(2-methoxybut-3-enoxy)acetaldehyde
SMILESC=CC(COCC=O)OC
InChIInChI=1S/C7H12O3/c1-3-7(9-2)6-10-5-4-8/h3-4,7H,1,5-6H2,2H3
InChIKeyIVFBNTNKZMWOQC-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.40
Rot. Bonds6

About 2-(2-methoxybut-3-enoxy)acetaldehyde

2-(2-methoxybut-3-enoxy)acetaldehyde (PubChem CID 58405991) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-(2-methoxybut-3-enoxy)acetaldehyde.

Molecular Properties

Compound Name2-(2-methoxybut-3-enoxy)acetaldehyde
PubChem CID58405991
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-(2-methoxybut-3-enoxy)acetaldehyde
SMILESC=CC(COCC=O)OC
InChIInChI=1S/C7H12O3/c1-3-7(9-2)6-10-5-4-8/h3-4,7H,1,5-6H2,2H3
InChIKeyIVFBNTNKZMWOQC-UHFFFAOYSA-N
XLogP0.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methoxybut-3-enoxy)acetaldehyde 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-(2-methoxybut-3-enoxy)acetaldehyde?
The IUPAC name of 2-(2-methoxybut-3-enoxy)acetaldehyde (CID 58405991) is 2-(2-methoxybut-3-enoxy)acetaldehyde.
What is the SMILES notation for 2-(2-methoxybut-3-enoxy)acetaldehyde?
The canonical SMILES for 2-(2-methoxybut-3-enoxy)acetaldehyde is C=CC(COCC=O)OC.
What is the InChIKey of 2-(2-methoxybut-3-enoxy)acetaldehyde?
The InChIKey is IVFBNTNKZMWOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-7(9-2)6-10-5-4-8/h3-4,7H,1,5-6H2,2H3.
What are the key properties of 2-(2-methoxybut-3-enoxy)acetaldehyde?
2-(2-methoxybut-3-enoxy)acetaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxybut-3-enoxy)acetaldehyde is sourced from PubChem (CID 58405991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).