3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

C16H26N2O3 — CID 116780435

IUPAC3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCOC1(c2noc(C(C(C)=O)C(C)C)n2)CCCC(C)C1
InChIInChI=1S/C16H26N2O3/c1-10(2)13(12(4)19)14-17-15(18-21-14)16(20-5)8-6-7-11(3)9-16/h10-11,13H,6-9H2,1-5H3
InChIKeyMJWXTYGRBMRACD-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.45
Rot. Bonds5

About 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 116780435) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID116780435
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCOC1(c2noc(C(C(C)=O)C(C)C)n2)CCCC(C)C1
InChIInChI=1S/C16H26N2O3/c1-10(2)13(12(4)19)14-17-15(18-21-14)16(20-5)8-6-7-11(3)9-16/h10-11,13H,6-9H2,1-5H3
InChIKeyMJWXTYGRBMRACD-UHFFFAOYSA-N
XLogP3.45
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 116780435) is 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is COC1(c2noc(C(C(C)=O)C(C)C)n2)CCCC(C)C1.
What is the InChIKey of 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is MJWXTYGRBMRACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-10(2)13(12(4)19)14-17-15(18-21-14)16(20-5)8-6-7-11(3)9-16/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 294.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 116780435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).