butyl 5-methyl-1,2-oxazole-3-carboxylate

C9H13NO3 — CID 3020472

IUPACbutyl 5-methyl-1,2-oxazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(C)on1
InChIInChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-6-7(2)13-10-8/h6H,3-5H2,1-2H3
InChIKeyKJWXLOFPERELSJ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.94
Rot. Bonds4

About butyl 5-methyl-1,2-oxazole-3-carboxylate

butyl 5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 3020472) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is butyl 5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-methyl-1,2-oxazole-3-carboxylate
PubChem CID3020472
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namebutyl 5-methyl-1,2-oxazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(C)on1
InChIInChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-6-7(2)13-10-8/h6H,3-5H2,1-2H3
InChIKeyKJWXLOFPERELSJ-UHFFFAOYSA-N
XLogP1.94
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of butyl 5-methyl-1,2-oxazole-3-carboxylate (CID 3020472) is butyl 5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for butyl 5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for butyl 5-methyl-1,2-oxazole-3-carboxylate is CCCCOC(=O)c1cc(C)on1.
What is the InChIKey of butyl 5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is KJWXLOFPERELSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-6-7(2)13-10-8/h6H,3-5H2,1-2H3.
What are the key properties of butyl 5-methyl-1,2-oxazole-3-carboxylate?
butyl 5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3020472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).