ethyl 5-tridecyl-1,2-oxazole-3-carboxylate

C19H33NO3 — CID 13169319

IUPACethyl 5-tridecyl-1,2-oxazole-3-carboxylate
SMILESCCCCCCCCCCCCCc1cc(C(=O)OCC)no1
InChIInChI=1S/C19H33NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16-18(20-23-17)19(21)22-4-2/h16H,3-15H2,1-2H3
InChIKeyQZLHDXRWFSSDSJ-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.70
Rot. Bonds14

About ethyl 5-tridecyl-1,2-oxazole-3-carboxylate

ethyl 5-tridecyl-1,2-oxazole-3-carboxylate (PubChem CID 13169319) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is ethyl 5-tridecyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tridecyl-1,2-oxazole-3-carboxylate
PubChem CID13169319
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nameethyl 5-tridecyl-1,2-oxazole-3-carboxylate
SMILESCCCCCCCCCCCCCc1cc(C(=O)OCC)no1
InChIInChI=1S/C19H33NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16-18(20-23-17)19(21)22-4-2/h16H,3-15H2,1-2H3
InChIKeyQZLHDXRWFSSDSJ-UHFFFAOYSA-N
XLogP5.70
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.70
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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Related Compounds

ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174
ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate
CID 134390041
5-heptyl-3-methyl-1,2-oxazole
CID 57223532
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 68804151
ethyl 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoate
CID 5271188
ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
CID 46949174
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
3,5-dipentyl-1,2-oxazole
CID 66668490
N-(4-aminocyclohexyl)-5-butyl-1,2-oxazole-3-carboxamide
CID 130188039
ethyl 5-(diethylamino)-1,2-oxazole-3-carboxylate
CID 153446437
5-(octoxymethyl)-1,2-oxazole-3-carbohydrazide
CID 63575530

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tridecyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-tridecyl-1,2-oxazole-3-carboxylate (CID 13169319) is ethyl 5-tridecyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tridecyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-tridecyl-1,2-oxazole-3-carboxylate is CCCCCCCCCCCCCc1cc(C(=O)OCC)no1.
What is the InChIKey of ethyl 5-tridecyl-1,2-oxazole-3-carboxylate?
The InChIKey is QZLHDXRWFSSDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16-18(20-23-17)19(21)22-4-2/h16H,3-15H2,1-2H3.
What are the key properties of ethyl 5-tridecyl-1,2-oxazole-3-carboxylate?
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tridecyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 13169319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).