3,4,4-trimethyl-5H-1,2-oxazole

C6H11NO — CID 86125073

IUPAC3,4,4-trimethyl-5H-1,2-oxazole
SMILESCC1=NOCC1(C)C
InChIInChI=1S/C6H11NO/c1-5-6(2,3)4-8-7-5/h4H2,1-3H3
InChIKeyKYGQRACUNXYZOG-UHFFFAOYSA-N
MW113.16 g/mol
LogP1.42
Rot. Bonds

About 3,4,4-trimethyl-5H-1,2-oxazole

3,4,4-trimethyl-5H-1,2-oxazole (PubChem CID 86125073) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3,4,4-trimethyl-5H-1,2-oxazole.

Molecular Properties

Compound Name3,4,4-trimethyl-5H-1,2-oxazole
PubChem CID86125073
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3,4,4-trimethyl-5H-1,2-oxazole
SMILESCC1=NOCC1(C)C
InChIInChI=1S/C6H11NO/c1-5-6(2,3)4-8-7-5/h4H2,1-3H3
InChIKeyKYGQRACUNXYZOG-UHFFFAOYSA-N
XLogP1.42
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-5H-1,2-oxazole?
The IUPAC name of 3,4,4-trimethyl-5H-1,2-oxazole (CID 86125073) is 3,4,4-trimethyl-5H-1,2-oxazole.
What is the SMILES notation for 3,4,4-trimethyl-5H-1,2-oxazole?
The canonical SMILES for 3,4,4-trimethyl-5H-1,2-oxazole is CC1=NOCC1(C)C.
What is the InChIKey of 3,4,4-trimethyl-5H-1,2-oxazole?
The InChIKey is KYGQRACUNXYZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-5-6(2,3)4-8-7-5/h4H2,1-3H3.
What are the key properties of 3,4,4-trimethyl-5H-1,2-oxazole?
3,4,4-trimethyl-5H-1,2-oxazole has a molecular weight of 113.16 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-5H-1,2-oxazole is sourced from PubChem (CID 86125073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).