3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole

C12H23NO — CID 13083639

IUPAC3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1C(C(C)(C)C)=NOC1C(C)(C)C
InChIInChI=1S/C12H23NO/c1-8-9(11(2,3)4)13-14-10(8)12(5,6)7/h8,10H,1-7H3
InChIKeyIRNOKSPMSPJQSD-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.47
Rot. Bonds

About 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole

3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole (PubChem CID 13083639) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole
PubChem CID13083639
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1C(C(C)(C)C)=NOC1C(C)(C)C
InChIInChI=1S/C12H23NO/c1-8-9(11(2,3)4)13-14-10(8)12(5,6)7/h8,10H,1-7H3
InChIKeyIRNOKSPMSPJQSD-UHFFFAOYSA-N
XLogP3.47
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole (CID 13083639) is 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole is CC1C(C(C)(C)C)=NOC1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole?
The InChIKey is IRNOKSPMSPJQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-8-9(11(2,3)4)13-14-10(8)12(5,6)7/h8,10H,1-7H3.
What are the key properties of 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole?
3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole has a molecular weight of 197.32 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 13083639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).