ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate

C13H23NO3 — CID 11834585

IUPACethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate
SMILESCCCCCCC1N=C(C)OC1C(=O)OCC
InChIInChI=1S/C13H23NO3/c1-4-6-7-8-9-11-12(13(15)16-5-2)17-10(3)14-11/h11-12H,4-9H2,1-3H3
InChIKeyYTAGBHAZHZJPHG-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.71
Rot. Bonds7

About ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate

ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate (PubChem CID 11834585) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate
PubChem CID11834585
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate
SMILESCCCCCCC1N=C(C)OC1C(=O)OCC
InChIInChI=1S/C13H23NO3/c1-4-6-7-8-9-11-12(13(15)16-5-2)17-10(3)14-11/h11-12H,4-9H2,1-3H3
InChIKeyYTAGBHAZHZJPHG-UHFFFAOYSA-N
XLogP2.71
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.71
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

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CID 101157938
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CID 176917612
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CID 67079479
ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
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ethyl 1-hexyl-3-pentylaziridine-2-carboxylate
CID 15499325
ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 538229
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
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CID 25011068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate (CID 11834585) is ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate is CCCCCCC1N=C(C)OC1C(=O)OCC.
What is the InChIKey of ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The InChIKey is YTAGBHAZHZJPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-6-7-8-9-11-12(13(15)16-5-2)17-10(3)14-11/h11-12H,4-9H2,1-3H3.
What are the key properties of ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 11834585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).