ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate

C16H23NO5 — CID 163401175

IUPACethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cc(OC2CCC(=O)CC2)no1)C(C)C
InChIInChI=1S/C16H23NO5/c1-4-20-16(19)15(10(2)3)13-9-14(17-22-13)21-12-7-5-11(18)6-8-12/h9-10,12,15H,4-8H2,1-3H3
InChIKeySKIKKBQUGNMCHX-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.87
Rot. Bonds6

About ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate

ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate (PubChem CID 163401175) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate
PubChem CID163401175
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cc(OC2CCC(=O)CC2)no1)C(C)C
InChIInChI=1S/C16H23NO5/c1-4-20-16(19)15(10(2)3)13-9-14(17-22-13)21-12-7-5-11(18)6-8-12/h9-10,12,15H,4-8H2,1-3H3
InChIKeySKIKKBQUGNMCHX-UHFFFAOYSA-N
XLogP2.87
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate (CID 163401175) is ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate is CCOC(=O)C(c1cc(OC2CCC(=O)CC2)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate?
The InChIKey is SKIKKBQUGNMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-4-20-16(19)15(10(2)3)13-9-14(17-22-13)21-12-7-5-11(18)6-8-12/h9-10,12,15H,4-8H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate?
ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate has a molecular weight of 309.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(4-oxocyclohexyl)oxy-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 163401175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).