tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate

C13H22O4 — CID 66339260

IUPACtert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)C1CCCOC1
InChIInChI=1S/C13H22O4/c1-9(12(15)17-13(2,3)4)11(14)10-6-5-7-16-8-10/h9-10H,5-8H2,1-4H3
InChIKeySJSUTUYBPJGKQX-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate

tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate (PubChem CID 66339260) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate
PubChem CID66339260
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)C1CCCOC1
InChIInChI=1S/C13H22O4/c1-9(12(15)17-13(2,3)4)11(14)10-6-5-7-16-8-10/h9-10H,5-8H2,1-4H3
InChIKeySJSUTUYBPJGKQX-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-1-(oxan-3-yl)propan-1-one
CID 107138628
tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate
CID 66339441
2-fluoro-2-methyl-1-(oxan-3-yl)propan-1-one
CID 130562345
2,2-diethoxy-1-(oxan-3-yl)ethanone
CID 107135944
2-hydroxy-2-methyl-1-(oxan-3-yl)propan-1-one
CID 107136046
2-methoxy-1-(oxan-3-yl)butan-1-one
CID 107136005
oxane-3-carboxamide
CID 22714381
oxane-3-carbonyl oxane-3-carboperoxoate
CID 23083566
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
2-amino-2-cyclopropyl-1-(oxan-3-yl)propan-1-one
CID 107138320
(3R)-oxane-3-carbothioamide
CID 96581763
methyl (3R)-oxane-3-carboxylate
CID 86306897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate (CID 66339260) is tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate is CC(C(=O)OC(C)(C)C)C(=O)C1CCCOC1.
What is the InChIKey of tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate?
The InChIKey is SJSUTUYBPJGKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(12(15)17-13(2,3)4)11(14)10-6-5-7-16-8-10/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate?
tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate has a molecular weight of 242.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate is sourced from PubChem (CID 66339260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).