3,5-dimethylhexanenitrile

C8H15N — CID 71374425

IUPAC3,5-dimethylhexanenitrile
SMILESCC(C)CC(C)CC#N
InChIInChI=1S/C8H15N/c1-7(2)6-8(3)4-5-9/h7-8H,4,6H2,1-3H3
InChIKeyPLOIXTARDKUIKQ-UHFFFAOYSA-N
MW125.22 g/mol
LogP2.58
Rot. Bonds3

About 3,5-dimethylhexanenitrile

3,5-dimethylhexanenitrile (PubChem CID 71374425) has the molecular formula C8H15N and a molecular weight of 125.22 g/mol. Its IUPAC name is 3,5-dimethylhexanenitrile.

Molecular Properties

Compound Name3,5-dimethylhexanenitrile
PubChem CID71374425
Molecular FormulaC8H15N
Molecular Weight125.22 g/mol
Exact Mass125.12
IUPAC Name3,5-dimethylhexanenitrile
SMILESCC(C)CC(C)CC#N
InChIInChI=1S/C8H15N/c1-7(2)6-8(3)4-5-9/h7-8H,4,6H2,1-3H3
InChIKeyPLOIXTARDKUIKQ-UHFFFAOYSA-N
XLogP2.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylhexanenitrile?
The IUPAC name of 3,5-dimethylhexanenitrile (CID 71374425) is 3,5-dimethylhexanenitrile.
What is the SMILES notation for 3,5-dimethylhexanenitrile?
The canonical SMILES for 3,5-dimethylhexanenitrile is CC(C)CC(C)CC#N.
What is the InChIKey of 3,5-dimethylhexanenitrile?
The InChIKey is PLOIXTARDKUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-7(2)6-8(3)4-5-9/h7-8H,4,6H2,1-3H3.
What are the key properties of 3,5-dimethylhexanenitrile?
3,5-dimethylhexanenitrile has a molecular weight of 125.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhexanenitrile is sourced from PubChem (CID 71374425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).