5,5-dimethyl-3-oxohexanenitrile

C8H13NO — CID 28905612

IUPAC5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)CC#N
InChIInChI=1S/C8H13NO/c1-8(2,3)6-7(10)4-5-9/h4,6H2,1-3H3
InChIKeyMCQFYSVKFNTDKV-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.91
Rot. Bonds2

About 5,5-dimethyl-3-oxohexanenitrile

5,5-dimethyl-3-oxohexanenitrile (PubChem CID 28905612) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 5,5-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name5,5-dimethyl-3-oxohexanenitrile
PubChem CID28905612
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)CC#N
InChIInChI=1S/C8H13NO/c1-8(2,3)6-7(10)4-5-9/h4,6H2,1-3H3
InChIKeyMCQFYSVKFNTDKV-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-oxohexanenitrile?
The IUPAC name of 5,5-dimethyl-3-oxohexanenitrile (CID 28905612) is 5,5-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 5,5-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 5,5-dimethyl-3-oxohexanenitrile is CC(C)(C)CC(=O)CC#N.
What is the InChIKey of 5,5-dimethyl-3-oxohexanenitrile?
The InChIKey is MCQFYSVKFNTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-8(2,3)6-7(10)4-5-9/h4,6H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-oxohexanenitrile?
5,5-dimethyl-3-oxohexanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 28905612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).