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

C12H16N2O4 — CID 22101612

IUPAC4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one
SMILESCC1N=C(CCCCC2=NC(C)C(=O)O2)OC1=O
InChIInChI=1S/C12H16N2O4/c1-7-11(15)17-9(13-7)5-3-4-6-10-14-8(2)12(16)18-10/h7-8H,3-6H2,1-2H3
InChIKeyAICVYKHJWUHMSM-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.23
Rot. Bonds5

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

4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one (PubChem CID 22101612) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one
PubChem CID22101612
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one
SMILESCC1N=C(CCCCC2=NC(C)C(=O)O2)OC1=O
InChIInChI=1S/C12H16N2O4/c1-7-11(15)17-9(13-7)5-3-4-6-10-14-8(2)12(16)18-10/h7-8H,3-6H2,1-2H3
InChIKeyAICVYKHJWUHMSM-UHFFFAOYSA-N
XLogP1.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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

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 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one?
The IUPAC name of 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one (CID 22101612) is 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one is CC1N=C(CCCCC2=NC(C)C(=O)O2)OC1=O.
What is the InChIKey of 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one?
The InChIKey is AICVYKHJWUHMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-11(15)17-9(13-7)5-3-4-6-10-14-8(2)12(16)18-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one?
4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one has a molecular weight of 252.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4-methyl-5-oxo-4H-1,3-oxazol-2-yl)butyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 22101612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).