4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one

C9H12O4 — CID 129166769

IUPAC4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one
SMILESCC1CC(=O)OC1CC1CC(=O)O1
InChIInChI=1S/C9H12O4/c1-5-2-8(10)13-7(5)3-6-4-9(11)12-6/h5-7H,2-4H2,1H3
InChIKeyCHPXHEOMIWOWAB-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.64
Rot. Bonds2

About 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one

4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one (PubChem CID 129166769) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one
PubChem CID129166769
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one
SMILESCC1CC(=O)OC1CC1CC(=O)O1
InChIInChI=1S/C9H12O4/c1-5-2-8(10)13-7(5)3-6-4-9(11)12-6/h5-7H,2-4H2,1H3
InChIKeyCHPXHEOMIWOWAB-UHFFFAOYSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-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-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one?
The IUPAC name of 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one (CID 129166769) is 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one.
What is the SMILES notation for 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one?
The canonical SMILES for 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one is CC1CC(=O)OC1CC1CC(=O)O1.
What is the InChIKey of 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one?
The InChIKey is CHPXHEOMIWOWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-2-8(10)13-7(5)3-6-4-9(11)12-6/h5-7H,2-4H2,1H3.
What are the key properties of 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one?
4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one is sourced from PubChem (CID 129166769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).