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

C14H20N2O4 — CID 3547760

IUPAC2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(CCCCC2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C14H20N2O4/c1-13(2)11(17)19-9(15-13)7-5-6-8-10-16-14(3,4)12(18)20-10/h5-8H2,1-4H3
InChIKeyGCKLGLKRQJLXNN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.01
Rot. Bonds5

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

2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 3547760) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID3547760
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(CCCCC2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C14H20N2O4/c1-13(2)11(17)19-9(15-13)7-5-6-8-10-16-14(3,4)12(18)20-10/h5-8H2,1-4H3
InChIKeyGCKLGLKRQJLXNN-UHFFFAOYSA-N
XLogP2.01
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one (CID 3547760) is 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C(CCCCC2=NC(C)(C)C(=O)O2)OC1=O.
What is the InChIKey of 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is GCKLGLKRQJLXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-13(2)11(17)19-9(15-13)7-5-6-8-10-16-14(3,4)12(18)20-10/h5-8H2,1-4H3.
What are the key properties of 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one?
2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 280.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)butyl]-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 3547760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).