2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile

C13H23NO — CID 154092400

IUPAC2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile
SMILESCC(C)CC(=O)CC(C)(C#N)CC(C)C
InChIInChI=1S/C13H23NO/c1-10(2)6-12(15)8-13(5,9-14)7-11(3)4/h10-11H,6-8H2,1-5H3
InChIKeyFRMSFDUXSKJDMA-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.57
Rot. Bonds6

About 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile

2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile (PubChem CID 154092400) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile.

Molecular Properties

Compound Name2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile
PubChem CID154092400
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile
SMILESCC(C)CC(=O)CC(C)(C#N)CC(C)C
InChIInChI=1S/C13H23NO/c1-10(2)6-12(15)8-13(5,9-14)7-11(3)4/h10-11H,6-8H2,1-5H3
InChIKeyFRMSFDUXSKJDMA-UHFFFAOYSA-N
XLogP3.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
3,7,7-trimethyl-5-oxooctanenitrile
CID 129272381
6-hydroxy-2,6-dimethyloct-7-en-4-one
CID 522417
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
N-(2-cyanopropan-2-yl)-3-methylbutanamide
CID 60967814
bis(2,2,7-trimethyloctane-3,5-dione);zinc
CID 159095864
(2S,3R)-2,3-dimethyl-2,3-bis(2-methylpropyl)butanedinitrile
CID 119025800
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955
2,8,8-trimethylnon-6-yn-4-one
CID 130478662
2,7,7-trimethyloctan-4-one
CID 62619842
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
2,2,5-trimethyl-4-oxohexanenitrile
CID 142310982

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile?
The IUPAC name of 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile (CID 154092400) is 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile.
What is the SMILES notation for 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile?
The canonical SMILES for 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile is CC(C)CC(=O)CC(C)(C#N)CC(C)C.
What is the InChIKey of 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile?
The InChIKey is FRMSFDUXSKJDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)6-12(15)8-13(5,9-14)7-11(3)4/h10-11H,6-8H2,1-5H3.
What are the key properties of 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile?
2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile is sourced from PubChem (CID 154092400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).