ethyl 5-hexyl-1,3-oxazole-4-carboxylate

C12H19NO3 — CID 13496994

IUPACethyl 5-hexyl-1,3-oxazole-4-carboxylate
SMILESCCCCCCc1ocnc1C(=O)OCC
InChIInChI=1S/C12H19NO3/c1-3-5-6-7-8-10-11(13-9-16-10)12(14)15-4-2/h9H,3-8H2,1-2H3
InChIKeyYQAIQSQYGNPWIZ-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.97
Rot. Bonds7

About ethyl 5-hexyl-1,3-oxazole-4-carboxylate

ethyl 5-hexyl-1,3-oxazole-4-carboxylate (PubChem CID 13496994) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 5-hexyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hexyl-1,3-oxazole-4-carboxylate
PubChem CID13496994
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 5-hexyl-1,3-oxazole-4-carboxylate
SMILESCCCCCCc1ocnc1C(=O)OCC
InChIInChI=1S/C12H19NO3/c1-3-5-6-7-8-10-11(13-9-16-10)12(14)15-4-2/h9H,3-8H2,1-2H3
InChIKeyYQAIQSQYGNPWIZ-UHFFFAOYSA-N
XLogP2.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.97
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 ethyl 5-hexyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-hexyl-1,3-oxazole-4-carboxylate (CID 13496994) is ethyl 5-hexyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-hexyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-hexyl-1,3-oxazole-4-carboxylate is CCCCCCc1ocnc1C(=O)OCC.
What is the InChIKey of ethyl 5-hexyl-1,3-oxazole-4-carboxylate?
The InChIKey is YQAIQSQYGNPWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-6-7-8-10-11(13-9-16-10)12(14)15-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 5-hexyl-1,3-oxazole-4-carboxylate?
ethyl 5-hexyl-1,3-oxazole-4-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hexyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 13496994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).