3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione

C8H10O3 — CID 70498578

IUPAC3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione
SMILESC=C(C)C(=O)C(=O)C1COC1
InChIInChI=1S/C8H10O3/c1-5(2)7(9)8(10)6-3-11-4-6/h6H,1,3-4H2,2H3
InChIKeyVMFQSJJNBRFOAN-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.35
Rot. Bonds3

About 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione

3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione (PubChem CID 70498578) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione
PubChem CID70498578
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione
SMILESC=C(C)C(=O)C(=O)C1COC1
InChIInChI=1S/C8H10O3/c1-5(2)7(9)8(10)6-3-11-4-6/h6H,1,3-4H2,2H3
InChIKeyVMFQSJJNBRFOAN-UHFFFAOYSA-N
XLogP0.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione?
The IUPAC name of 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione (CID 70498578) is 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione is C=C(C)C(=O)C(=O)C1COC1.
What is the InChIKey of 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione?
The InChIKey is VMFQSJJNBRFOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(2)7(9)8(10)6-3-11-4-6/h6H,1,3-4H2,2H3.
What are the key properties of 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione?
3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione has a molecular weight of 154.16 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione is sourced from PubChem (CID 70498578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).