4-methyl-3-methylideneoxetan-2-one

C5H6O2 — CID 543106

IUPAC4-methyl-3-methylideneoxetan-2-one
SMILESC=C1C(=O)OC1C
InChIInChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h4H,1H2,2H3
InChIKeyABPAZYHRDOVNLH-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.49
Rot. Bonds

About 4-methyl-3-methylideneoxetan-2-one

4-methyl-3-methylideneoxetan-2-one (PubChem CID 543106) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 4-methyl-3-methylideneoxetan-2-one.

Molecular Properties

Compound Name4-methyl-3-methylideneoxetan-2-one
PubChem CID543106
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name4-methyl-3-methylideneoxetan-2-one
SMILESC=C1C(=O)OC1C
InChIInChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h4H,1H2,2H3
InChIKeyABPAZYHRDOVNLH-UHFFFAOYSA-N
XLogP0.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-3-methylideneoxetan-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 4-methyl-3-methylideneoxetan-2-one?
The IUPAC name of 4-methyl-3-methylideneoxetan-2-one (CID 543106) is 4-methyl-3-methylideneoxetan-2-one.
What is the SMILES notation for 4-methyl-3-methylideneoxetan-2-one?
The canonical SMILES for 4-methyl-3-methylideneoxetan-2-one is C=C1C(=O)OC1C.
What is the InChIKey of 4-methyl-3-methylideneoxetan-2-one?
The InChIKey is ABPAZYHRDOVNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h4H,1H2,2H3.
What are the key properties of 4-methyl-3-methylideneoxetan-2-one?
4-methyl-3-methylideneoxetan-2-one has a molecular weight of 98.10 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylideneoxetan-2-one is sourced from PubChem (CID 543106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).