4-tert-butyl-3-methyloxetan-2-one

C8H14O2 — CID 13024580

IUPAC4-tert-butyl-3-methyloxetan-2-one
SMILESCC1C(=O)OC1C(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6(8(2,3)4)10-7(5)9/h5-6H,1-4H3
InChIKeyHDUPGKLMPBTASR-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.59
Rot. Bonds

About 4-tert-butyl-3-methyloxetan-2-one

4-tert-butyl-3-methyloxetan-2-one (PubChem CID 13024580) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-tert-butyl-3-methyloxetan-2-one.

Molecular Properties

Compound Name4-tert-butyl-3-methyloxetan-2-one
PubChem CID13024580
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-tert-butyl-3-methyloxetan-2-one
SMILESCC1C(=O)OC1C(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6(8(2,3)4)10-7(5)9/h5-6H,1-4H3
InChIKeyHDUPGKLMPBTASR-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-methyloxetan-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

Ethyl 2,2,4-trimethyl-3-oxopentanoate
CID 222200
4-Tert-butyloxetan-2-one
CID 9793767
4-Propan-2-yloxetan-2-one
CID 10219406
(3R,4R)-3-methyl-4-propan-2-yloxetan-2-one
CID 10582799
(4S)-4-propan-2-yloxetan-2-one
CID 11126218
2-Oxetanone, 3-methyl-3-propyl-
CID 11815373
3-Methyl-4-propan-2-yloxetan-2-one
CID 15416888
4-Tert-butyl-3-propyloxetan-2-one
CID 57576680
4-Methyl-3-propyloxetan-2-one
CID 85255356
3-Methyl-4-propyloxetan-2-one
CID 85279687
3-Methyl-3-(2-methylpropyl)oxetan-2-one
CID 154718013
beta-Propyl-beta-propiolactone
CID 140015

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methyloxetan-2-one?
The IUPAC name of 4-tert-butyl-3-methyloxetan-2-one (CID 13024580) is 4-tert-butyl-3-methyloxetan-2-one.
What is the SMILES notation for 4-tert-butyl-3-methyloxetan-2-one?
The canonical SMILES for 4-tert-butyl-3-methyloxetan-2-one is CC1C(=O)OC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-methyloxetan-2-one?
The InChIKey is HDUPGKLMPBTASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-6(8(2,3)4)10-7(5)9/h5-6H,1-4H3.
What are the key properties of 4-tert-butyl-3-methyloxetan-2-one?
4-tert-butyl-3-methyloxetan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methyloxetan-2-one is sourced from PubChem (CID 13024580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).