6-methylheptanenitrile

C8H15N — CID 22036153

IUPAC6-methylheptanenitrile
SMILESCC(C)CCCCC#N
InChIInChI=1S/C8H15N/c1-8(2)6-4-3-5-7-9/h8H,3-6H2,1-2H3
InChIKeyDRHROSXFXTXWKD-UHFFFAOYSA-N
MW125.22 g/mol
LogP2.73
Rot. Bonds4

About 6-methylheptanenitrile

6-methylheptanenitrile (PubChem CID 22036153) has the molecular formula C8H15N and a molecular weight of 125.22 g/mol. Its IUPAC name is 6-methylheptanenitrile.

Molecular Properties

Compound Name6-methylheptanenitrile
PubChem CID22036153
Molecular FormulaC8H15N
Molecular Weight125.22 g/mol
Exact Mass125.12
IUPAC Name6-methylheptanenitrile
SMILESCC(C)CCCCC#N
InChIInChI=1S/C8H15N/c1-8(2)6-4-3-5-7-9/h8H,3-6H2,1-2H3
InChIKeyDRHROSXFXTXWKD-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(4-methylpentyl)amino]propanenitrile
CID 83156286
2,22-dimethyltricosane
CID 58100191
henicosanedinitrile
CID 87345062
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
21-methylhentriacontanenitrile
CID 527382
21,27-dimethylnonacosanenitrile
CID 527379
Protein hydrolyzates, leather, reaction products with isostearoyl chloride
CID 90849558
12-methyltridec-1-yne
CID 10921423
21,25-dimethylhentriacontanenitrile
CID 527376
6,6-diaminohexanenitrile
CID 19597239
3-(cyanomethyl)octanedinitrile
CID 122418868
17-methyloctadec-2-yne
CID 123546762

Frequently Asked Questions

What is the IUPAC name of 6-methylheptanenitrile?
The IUPAC name of 6-methylheptanenitrile (CID 22036153) is 6-methylheptanenitrile.
What is the SMILES notation for 6-methylheptanenitrile?
The canonical SMILES for 6-methylheptanenitrile is CC(C)CCCCC#N.
What is the InChIKey of 6-methylheptanenitrile?
The InChIKey is DRHROSXFXTXWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-8(2)6-4-3-5-7-9/h8H,3-6H2,1-2H3.
What are the key properties of 6-methylheptanenitrile?
6-methylheptanenitrile has a molecular weight of 125.22 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptanenitrile is sourced from PubChem (CID 22036153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).