octane cyanide

C9H18N- — CID 162116663

IUPACoctane cyanide
SMILESCCCCCCCC.[C-]#N
InChIInChI=1S/C8H18.CN/c1-3-5-7-8-6-4-2;1-2/h3-8H2,1-2H3;/q;-1
InChIKeyZGVXYGLNSUMQIE-UHFFFAOYSA-N
MW140.25 g/mol
LogP3.46
Rot. Bonds5

About octane cyanide

octane cyanide (PubChem CID 162116663) has the molecular formula C9H18N- and a molecular weight of 140.25 g/mol. Its IUPAC name is octane cyanide.

Molecular Properties

Compound Nameoctane cyanide
PubChem CID162116663
Molecular FormulaC9H18N-
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Nameoctane cyanide
SMILESCCCCCCCC.[C-]#N
InChIInChI=1S/C8H18.CN/c1-3-5-7-8-6-4-2;1-2/h3-8H2,1-2H3;/q;-1
InChIKeyZGVXYGLNSUMQIE-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tetradecane cyanide
CID 161257561
hexane dicyanide
CID 159336841
triacontane
CID 12535
dictane
CID 19848341
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
CID 161246447
CID 161246447
henoctacontane
CID 22086342

Frequently Asked Questions

What is the IUPAC name of octane cyanide?
The IUPAC name of octane cyanide (CID 162116663) is octane cyanide.
What is the SMILES notation for octane cyanide?
The canonical SMILES for octane cyanide is CCCCCCCC.[C-]#N.
What is the InChIKey of octane cyanide?
The InChIKey is ZGVXYGLNSUMQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.CN/c1-3-5-7-8-6-4-2;1-2/h3-8H2,1-2H3;/q;-1.
What are the key properties of octane cyanide?
octane cyanide has a molecular weight of 140.25 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octane cyanide is sourced from PubChem (CID 162116663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).