ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate

C17H29NO3 — CID 69005178

IUPACethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate
SMILESCCCC(C)C(CCC)CC(C(=O)OCC)c1ncco1
InChIInChI=1S/C17H29NO3/c1-5-8-13(4)14(9-6-2)12-15(17(19)20-7-3)16-18-10-11-21-16/h10-11,13-15H,5-9,12H2,1-4H3
InChIKeyNPVAKTFBYKIUFX-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.56
Rot. Bonds10

About ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate

ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate (PubChem CID 69005178) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate
PubChem CID69005178
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nameethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate
SMILESCCCC(C)C(CCC)CC(C(=O)OCC)c1ncco1
InChIInChI=1S/C17H29NO3/c1-5-8-13(4)14(9-6-2)12-15(17(19)20-7-3)16-18-10-11-21-16/h10-11,13-15H,5-9,12H2,1-4H3
InChIKeyNPVAKTFBYKIUFX-UHFFFAOYSA-N
XLogP4.56
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate?
The IUPAC name of ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate (CID 69005178) is ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate.
What is the SMILES notation for ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate?
The canonical SMILES for ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate is CCCC(C)C(CCC)CC(C(=O)OCC)c1ncco1.
What is the InChIKey of ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate?
The InChIKey is NPVAKTFBYKIUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-8-13(4)14(9-6-2)12-15(17(19)20-7-3)16-18-10-11-21-16/h10-11,13-15H,5-9,12H2,1-4H3.
What are the key properties of ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate?
ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate has a molecular weight of 295.42 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(1,3-oxazol-2-yl)-4-propyloctanoate is sourced from PubChem (CID 69005178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).