1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C16H26N2O3 — CID 116780464

IUPAC1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(C2(OC)CCC(C)(C)CC2)no1
InChIInChI=1S/C16H26N2O3/c1-5-6-12(19)11-13-17-14(18-21-13)16(20-4)9-7-15(2,3)8-10-16/h5-11H2,1-4H3
InChIKeyQDUUGSBVIQEQFF-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.42
Rot. Bonds6

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

1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 116780464) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID116780464
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(C2(OC)CCC(C)(C)CC2)no1
InChIInChI=1S/C16H26N2O3/c1-5-6-12(19)11-13-17-14(18-21-13)16(20-4)9-7-15(2,3)8-10-16/h5-11H2,1-4H3
InChIKeyQDUUGSBVIQEQFF-UHFFFAOYSA-N
XLogP3.42
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 116780464) is 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCCC(=O)Cc1nc(C2(OC)CCC(C)(C)CC2)no1.
What is the InChIKey of 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is QDUUGSBVIQEQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-6-12(19)11-13-17-14(18-21-13)16(20-4)9-7-15(2,3)8-10-16/h5-11H2,1-4H3.
What are the key properties of 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 294.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 116780464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).