2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one

C12H16N2O4 — CID 19881972

IUPAC2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(CCC2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C12H16N2O4/c1-11(2)9(15)17-7(13-11)5-6-8-14-12(3,4)10(16)18-8/h5-6H2,1-4H3
InChIKeyQRCCSIXJZWWTKH-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.23
Rot. Bonds3

About 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one

2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 19881972) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID19881972
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(CCC2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C12H16N2O4/c1-11(2)9(15)17-7(13-11)5-6-8-14-12(3,4)10(16)18-8/h5-6H2,1-4H3
InChIKeyQRCCSIXJZWWTKH-UHFFFAOYSA-N
XLogP1.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one (CID 19881972) is 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C(CCC2=NC(C)(C)C(=O)O2)OC1=O.
What is the InChIKey of 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is QRCCSIXJZWWTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-11(2)9(15)17-7(13-11)5-6-8-14-12(3,4)10(16)18-8/h5-6H2,1-4H3.
What are the key properties of 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one?
2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 252.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 19881972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).