4,6-dimethylheptanenitrile

C9H17N — CID 12673955

IUPAC4,6-dimethylheptanenitrile
SMILESCC(C)CC(C)CCC#N
InChIInChI=1S/C9H17N/c1-8(2)7-9(3)5-4-6-10/h8-9H,4-5,7H2,1-3H3
InChIKeyVHTOQNYEKFLXML-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.97
Rot. Bonds4

About 4,6-dimethylheptanenitrile

4,6-dimethylheptanenitrile (PubChem CID 12673955) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 4,6-dimethylheptanenitrile.

Molecular Properties

Compound Name4,6-dimethylheptanenitrile
PubChem CID12673955
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name4,6-dimethylheptanenitrile
SMILESCC(C)CC(C)CCC#N
InChIInChI=1S/C9H17N/c1-8(2)7-9(3)5-4-6-10/h8-9H,4-5,7H2,1-3H3
InChIKeyVHTOQNYEKFLXML-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-methylheptanedinitrile
CID 12673956
4,6-dimethyloctanenitrile
CID 142940400
ethane;6-methyl-4-propylheptanenitrile
CID 177048602
(7R)-2,7,9-trimethyldec-3-yne
CID 159280614
5-[difluoro(methyl)silyl]-4-methylpentanenitrile
CID 140812571
6-methylheptanenitrile
CID 22036153
6-cyano-4-methylhexanamide
CID 87903617
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
3-methylheptanedinitrile
CID 91621031
5-hydroxy-4-methylhexanenitrile
CID 130122658
4-methylsulfanylpentanenitrile
CID 126971417
5-methyl-4-sulfanylhexanenitrile
CID 134606698

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylheptanenitrile?
The IUPAC name of 4,6-dimethylheptanenitrile (CID 12673955) is 4,6-dimethylheptanenitrile.
What is the SMILES notation for 4,6-dimethylheptanenitrile?
The canonical SMILES for 4,6-dimethylheptanenitrile is CC(C)CC(C)CCC#N.
What is the InChIKey of 4,6-dimethylheptanenitrile?
The InChIKey is VHTOQNYEKFLXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-8(2)7-9(3)5-4-6-10/h8-9H,4-5,7H2,1-3H3.
What are the key properties of 4,6-dimethylheptanenitrile?
4,6-dimethylheptanenitrile has a molecular weight of 139.24 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylheptanenitrile is sourced from PubChem (CID 12673955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).