ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate

C10H13NO3 — CID 134896000

IUPACethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate
SMILESC=CCCc1cc(C(=O)OCC)on1
InChIInChI=1S/C10H13NO3/c1-3-5-6-8-7-9(14-11-8)10(12)13-4-2/h3,7H,1,4-6H2,2H3
InChIKeyRVQZGKCSGJZXIW-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.97
Rot. Bonds5

About ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate

ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate (PubChem CID 134896000) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate
PubChem CID134896000
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate
SMILESC=CCCc1cc(C(=O)OCC)on1
InChIInChI=1S/C10H13NO3/c1-3-5-6-8-7-9(14-11-8)10(12)13-4-2/h3,7H,1,4-6H2,2H3
InChIKeyRVQZGKCSGJZXIW-UHFFFAOYSA-N
XLogP1.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate (CID 134896000) is ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate is C=CCCc1cc(C(=O)OCC)on1.
What is the InChIKey of ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate?
The InChIKey is RVQZGKCSGJZXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-5-6-8-7-9(14-11-8)10(12)13-4-2/h3,7H,1,4-6H2,2H3.
What are the key properties of ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate?
ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 134896000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).