2,2,6,6-tetramethyl-5-oxooctanenitrile

C12H21NO — CID 137482752

IUPAC2,2,6,6-tetramethyl-5-oxooctanenitrile
SMILESCCC(C)(C)C(=O)CCC(C)(C)C#N
InChIInChI=1S/C12H21NO/c1-6-12(4,5)10(14)7-8-11(2,3)9-13/h6-8H2,1-5H3
InChIKeyOVMMAXNEFAQNKH-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.32
Rot. Bonds5

About 2,2,6,6-tetramethyl-5-oxooctanenitrile

2,2,6,6-tetramethyl-5-oxooctanenitrile (PubChem CID 137482752) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-5-oxooctanenitrile.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-5-oxooctanenitrile
PubChem CID137482752
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2,2,6,6-tetramethyl-5-oxooctanenitrile
SMILESCCC(C)(C)C(=O)CCC(C)(C)C#N
InChIInChI=1S/C12H21NO/c1-6-12(4,5)10(14)7-8-11(2,3)9-13/h6-8H2,1-5H3
InChIKeyOVMMAXNEFAQNKH-UHFFFAOYSA-N
XLogP3.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-5-oxooctanenitrile?
The IUPAC name of 2,2,6,6-tetramethyl-5-oxooctanenitrile (CID 137482752) is 2,2,6,6-tetramethyl-5-oxooctanenitrile.
What is the SMILES notation for 2,2,6,6-tetramethyl-5-oxooctanenitrile?
The canonical SMILES for 2,2,6,6-tetramethyl-5-oxooctanenitrile is CCC(C)(C)C(=O)CCC(C)(C)C#N.
What is the InChIKey of 2,2,6,6-tetramethyl-5-oxooctanenitrile?
The InChIKey is OVMMAXNEFAQNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-12(4,5)10(14)7-8-11(2,3)9-13/h6-8H2,1-5H3.
What are the key properties of 2,2,6,6-tetramethyl-5-oxooctanenitrile?
2,2,6,6-tetramethyl-5-oxooctanenitrile has a molecular weight of 195.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-5-oxooctanenitrile is sourced from PubChem (CID 137482752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).