3-tert-butyl-5,5-dimethylhexanenitrile

C12H23N — CID 88560421

IUPAC3-tert-butyl-5,5-dimethylhexanenitrile
SMILESCC(C)(C)CC(CC#N)C(C)(C)C
InChIInChI=1S/C12H23N/c1-11(2,3)9-10(7-8-13)12(4,5)6/h10H,7,9H2,1-6H3
InChIKeyXIKVXPHYEXJHLZ-UHFFFAOYSA-N
MW181.32 g/mol
LogP4.00
Rot. Bonds2

About 3-tert-butyl-5,5-dimethylhexanenitrile

3-tert-butyl-5,5-dimethylhexanenitrile (PubChem CID 88560421) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 3-tert-butyl-5,5-dimethylhexanenitrile.

Molecular Properties

Compound Name3-tert-butyl-5,5-dimethylhexanenitrile
PubChem CID88560421
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name3-tert-butyl-5,5-dimethylhexanenitrile
SMILESCC(C)(C)CC(CC#N)C(C)(C)C
InChIInChI=1S/C12H23N/c1-11(2,3)9-10(7-8-13)12(4,5)6/h10H,7,9H2,1-6H3
InChIKeyXIKVXPHYEXJHLZ-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,5-dimethylhexanenitrile?
The IUPAC name of 3-tert-butyl-5,5-dimethylhexanenitrile (CID 88560421) is 3-tert-butyl-5,5-dimethylhexanenitrile.
What is the SMILES notation for 3-tert-butyl-5,5-dimethylhexanenitrile?
The canonical SMILES for 3-tert-butyl-5,5-dimethylhexanenitrile is CC(C)(C)CC(CC#N)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5,5-dimethylhexanenitrile?
The InChIKey is XIKVXPHYEXJHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-11(2,3)9-10(7-8-13)12(4,5)6/h10H,7,9H2,1-6H3.
What are the key properties of 3-tert-butyl-5,5-dimethylhexanenitrile?
3-tert-butyl-5,5-dimethylhexanenitrile has a molecular weight of 181.32 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,5-dimethylhexanenitrile is sourced from PubChem (CID 88560421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).