3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile

C15H25NO2 — CID 112592261

IUPAC3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile
SMILESCC(C)(C)OCCC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C15H25NO2/c1-13(2,3)18-10-9-15(11-16)8-6-7-14(4,5)12(15)17/h6-10H2,1-5H3
InChIKeySBDNXNVMGSYHAN-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.48
Rot. Bonds3

About 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile

3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 112592261) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID112592261
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile
SMILESCC(C)(C)OCCC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C15H25NO2/c1-13(2,3)18-10-9-15(11-16)8-6-7-14(4,5)12(15)17/h6-10H2,1-5H3
InChIKeySBDNXNVMGSYHAN-UHFFFAOYSA-N
XLogP3.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile (CID 112592261) is 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile is CC(C)(C)OCCC1(C#N)CCCC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is SBDNXNVMGSYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-13(2,3)18-10-9-15(11-16)8-6-7-14(4,5)12(15)17/h6-10H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile?
3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 251.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 112592261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).