(E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one

C7H12O3 — CID 10820658

IUPAC(E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one
SMILESCO/C=C(\COC)C(C)=O
InChIInChI=1S/C7H12O3/c1-6(8)7(4-9-2)5-10-3/h4H,5H2,1-3H3/b7-4+
InChIKeyCYJIZQBZUWUHAU-QPJJXVBHSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds4

About (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one

(E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one (PubChem CID 10820658) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one
PubChem CID10820658
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one
SMILESCO/C=C(\COC)C(C)=O
InChIInChI=1S/C7H12O3/c1-6(8)7(4-9-2)5-10-3/h4H,5H2,1-3H3/b7-4+
InChIKeyCYJIZQBZUWUHAU-QPJJXVBHSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-methoxy-3-(methoxymethyl)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 (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one?
The IUPAC name of (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one (CID 10820658) is (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one?
The canonical SMILES for (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one is CO/C=C(\COC)C(C)=O.
What is the InChIKey of (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one?
The InChIKey is CYJIZQBZUWUHAU-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(8)7(4-9-2)5-10-3/h4H,5H2,1-3H3/b7-4+.
What are the key properties of (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one?
(E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-3-(methoxymethyl)but-3-en-2-one is sourced from PubChem (CID 10820658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).