2,3-ditert-butyloxan-4-one

C13H24O2 — CID 164734446

IUPAC2,3-ditert-butyloxan-4-one
SMILESCC(C)(C)C1OCCC(=O)C1C(C)(C)C
InChIInChI=1S/C13H24O2/c1-12(2,3)10-9(14)7-8-15-11(10)13(4,5)6/h10-11H,7-8H2,1-6H3
InChIKeyOUZYGGPDOIUMGF-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.05
Rot. Bonds

About 2,3-ditert-butyloxan-4-one

2,3-ditert-butyloxan-4-one (PubChem CID 164734446) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2,3-ditert-butyloxan-4-one.

Molecular Properties

Compound Name2,3-ditert-butyloxan-4-one
PubChem CID164734446
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2,3-ditert-butyloxan-4-one
SMILESCC(C)(C)C1OCCC(=O)C1C(C)(C)C
InChIInChI=1S/C13H24O2/c1-12(2,3)10-9(14)7-8-15-11(10)13(4,5)6/h10-11H,7-8H2,1-6H3
InChIKeyOUZYGGPDOIUMGF-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
2-(Propan-2-yl)oxan-4-one
CID 12338299
3-(2-Methylpropyl)oxan-4-one
CID 83479899
(3R)-3-[(2R,5S)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one
CID 11600946
3,3-Dimethyl-1-(oxan-2-yl)butan-2-one
CID 12955156
Tetramethyltetrahydropyran-4-one
CID 129804324
4H-Pyran-4-one, tetrahydro-2,3,5,6-tetramethyl-
CID 544597
3,5-Di(propan-2-yl)oxan-4-one
CID 19870835
3,3-Dimethyl-1-(oxan-4-yl)butan-2-one
CID 57708666
1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one
CID 66825054
3,3-Dimethyl-1-(oxan-3-yl)butan-2-one
CID 107135364
3-Methyl-1-(4-methyloxan-4-yl)butan-2-one
CID 134296468

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyloxan-4-one?
The IUPAC name of 2,3-ditert-butyloxan-4-one (CID 164734446) is 2,3-ditert-butyloxan-4-one.
What is the SMILES notation for 2,3-ditert-butyloxan-4-one?
The canonical SMILES for 2,3-ditert-butyloxan-4-one is CC(C)(C)C1OCCC(=O)C1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyloxan-4-one?
The InChIKey is OUZYGGPDOIUMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-12(2,3)10-9(14)7-8-15-11(10)13(4,5)6/h10-11H,7-8H2,1-6H3.
What are the key properties of 2,3-ditert-butyloxan-4-one?
2,3-ditert-butyloxan-4-one has a molecular weight of 212.33 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyloxan-4-one is sourced from PubChem (CID 164734446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).