4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one

C13H22O4 — CID 155596566

IUPAC4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one
SMILESCC(C)(CCOC1CCCCO1)C1CC(=O)O1
InChIInChI=1S/C13H22O4/c1-13(2,10-9-11(14)17-10)6-8-16-12-5-3-4-7-15-12/h10,12H,3-9H2,1-2H3
InChIKeyIDGHKOYYPDNJJC-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.26
Rot. Bonds5

About 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one

4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one (PubChem CID 155596566) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one.

Molecular Properties

Compound Name4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one
PubChem CID155596566
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one
SMILESCC(C)(CCOC1CCCCO1)C1CC(=O)O1
InChIInChI=1S/C13H22O4/c1-13(2,10-9-11(14)17-10)6-8-16-12-5-3-4-7-15-12/h10,12H,3-9H2,1-2H3
InChIKeyIDGHKOYYPDNJJC-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-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

2-(4,4-dimethylpentoxy)oxane
CID 59628221
2-(2-methylsulfinylethoxy)oxane
CID 139397304
2-octacosoxyoxane
CID 11214102
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
3-[2-(oxan-2-yloxy)ethoxy]oxolan-2-one
CID 121451856
2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid
CID 70573615
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-(2-nitroethoxy)oxane
CID 3748656
2-methyl-2-[4-(oxan-2-yloxy)butyl]propane-1,3-diamine
CID 19088341
2-[4-(1,3-dithian-2-yl)-4-methylpentoxy]oxane
CID 102312865

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one?
The IUPAC name of 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one (CID 155596566) is 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one.
What is the SMILES notation for 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one?
The canonical SMILES for 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one is CC(C)(CCOC1CCCCO1)C1CC(=O)O1.
What is the InChIKey of 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one?
The InChIKey is IDGHKOYYPDNJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-13(2,10-9-11(14)17-10)6-8-16-12-5-3-4-7-15-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one?
4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one has a molecular weight of 242.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one is sourced from PubChem (CID 155596566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).