(E)-4-methoxy-3-methylbut-3-en-2-one

C6H10O2 — CID 11804716

IUPAC(E)-4-methoxy-3-methylbut-3-en-2-one
SMILESCO/C=C(\C)C(C)=O
InChIInChI=1S/C6H10O2/c1-5(4-8-3)6(2)7/h4H,1-3H3/b5-4+
InChIKeyUVEUXDFHYFKUDZ-SNAWJCMRSA-N
MW114.14 g/mol
LogP1.13
Rot. Bonds2

About (E)-4-methoxy-3-methylbut-3-en-2-one

(E)-4-methoxy-3-methylbut-3-en-2-one (PubChem CID 11804716) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is (E)-4-methoxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-methoxy-3-methylbut-3-en-2-one
PubChem CID11804716
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name(E)-4-methoxy-3-methylbut-3-en-2-one
SMILESCO/C=C(\C)C(C)=O
InChIInChI=1S/C6H10O2/c1-5(4-8-3)6(2)7/h4H,1-3H3/b5-4+
InChIKeyUVEUXDFHYFKUDZ-SNAWJCMRSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylbut-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

Related Compounds

3-(Ethoxymethylene)pentane-2,4-dione
CID 240418
(3E)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 10997657
4-Hydroxy-3-methyl-3-buten-2-one
CID 6381758
2,4-Pentanedione, 3-(methoxymethylene)-
CID 5323718
sodium (1E)-2-methyl-3-oxobut-1-en-1-olate
CID 23679752
4-Hydroxy-3-methylbut-3-en-2-one
CID 335011
(Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 5897206
(1E)-1-Methoxy-2-methyl-1-penten-3-one
CID 12532648
4-Ethoxy-1,1,1-trifluoro-3-methylbut-3-EN-2-one
CID 71346495
(3E)-4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 71501380
4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 78088571
(Z)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 124638220

Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-methoxy-3-methylbut-3-en-2-one (CID 11804716) is (E)-4-methoxy-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-methoxy-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-methoxy-3-methylbut-3-en-2-one is CO/C=C(\C)C(C)=O.
What is the InChIKey of (E)-4-methoxy-3-methylbut-3-en-2-one?
The InChIKey is UVEUXDFHYFKUDZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H10O2/c1-5(4-8-3)6(2)7/h4H,1-3H3/b5-4+.
What are the key properties of (E)-4-methoxy-3-methylbut-3-en-2-one?
(E)-4-methoxy-3-methylbut-3-en-2-one has a molecular weight of 114.14 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 11804716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).