ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate

C12H19NO4 — CID 15423146

IUPACethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCCCCO)on1
InChIInChI=1S/C12H19NO4/c1-2-16-12(15)11-9-10(17-13-11)7-5-3-4-6-8-14/h9,14H,2-8H2,1H3
InChIKeySCQQKVBNCOJHAO-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.95
Rot. Bonds8

About ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate

ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate (PubChem CID 15423146) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate
PubChem CID15423146
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCCCCO)on1
InChIInChI=1S/C12H19NO4/c1-2-16-12(15)11-9-10(17-13-11)7-5-3-4-6-8-14/h9,14H,2-8H2,1H3
InChIKeySCQQKVBNCOJHAO-UHFFFAOYSA-N
XLogP1.95
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate (CID 15423146) is ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(CCCCCCO)on1.
What is the InChIKey of ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate?
The InChIKey is SCQQKVBNCOJHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-16-12(15)11-9-10(17-13-11)7-5-3-4-6-8-14/h9,14H,2-8H2,1H3.
What are the key properties of ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate?
ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-hydroxyhexyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 15423146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).