3-(ethoxymethyl)but-3-en-2-one

C7H12O2 — CID 126971652

IUPAC3-(ethoxymethyl)but-3-en-2-one
SMILESC=C(COCC)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-9-5-6(2)7(3)8/h2,4-5H2,1,3H3
InChIKeyKAJRPHAXESPNBN-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds4

About 3-(ethoxymethyl)but-3-en-2-one

3-(ethoxymethyl)but-3-en-2-one (PubChem CID 126971652) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-(ethoxymethyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(ethoxymethyl)but-3-en-2-one
PubChem CID126971652
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-(ethoxymethyl)but-3-en-2-one
SMILESC=C(COCC)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-9-5-6(2)7(3)8/h2,4-5H2,1,3H3
InChIKeyKAJRPHAXESPNBN-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(ethoxymethyl)but-3-en-2-one 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-(ethoxymethyl)but-3-en-2-one?
The IUPAC name of 3-(ethoxymethyl)but-3-en-2-one (CID 126971652) is 3-(ethoxymethyl)but-3-en-2-one.
What is the SMILES notation for 3-(ethoxymethyl)but-3-en-2-one?
The canonical SMILES for 3-(ethoxymethyl)but-3-en-2-one is C=C(COCC)C(C)=O.
What is the InChIKey of 3-(ethoxymethyl)but-3-en-2-one?
The InChIKey is KAJRPHAXESPNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-9-5-6(2)7(3)8/h2,4-5H2,1,3H3.
What are the key properties of 3-(ethoxymethyl)but-3-en-2-one?
3-(ethoxymethyl)but-3-en-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)but-3-en-2-one is sourced from PubChem (CID 126971652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).