3-ethylundecanenitrile

C13H25N — CID 143365530

IUPAC3-ethylundecanenitrile
SMILESCCCCCCCCC(CC)CC#N
InChIInChI=1S/C13H25N/c1-3-5-6-7-8-9-10-13(4-2)11-12-14/h13H,3-11H2,1-2H3
InChIKeyWMMIMRUMLWVMBG-UHFFFAOYSA-N
MW195.35 g/mol
LogP4.68
Rot. Bonds9

About 3-ethylundecanenitrile

3-ethylundecanenitrile (PubChem CID 143365530) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 3-ethylundecanenitrile.

Molecular Properties

Compound Name3-ethylundecanenitrile
PubChem CID143365530
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name3-ethylundecanenitrile
SMILESCCCCCCCCC(CC)CC#N
InChIInChI=1S/C13H25N/c1-3-5-6-7-8-9-10-13(4-2)11-12-14/h13H,3-11H2,1-2H3
InChIKeyWMMIMRUMLWVMBG-UHFFFAOYSA-N
XLogP4.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 54.68
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-hexylnonanenitrile
CID 174880695
3-ethylicosane
CID 528487
3-ethylpentacosane
CID 22224239
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
6-hexyltridecanenitrile
CID 129015600
ethane;3-ethylundecane
CID 144815521
7-ethyltridecane;methane
CID 158982306
(3R)-3-hydroxynonanenitrile
CID 11298091
4-ethylhexadecane
CID 528433

Frequently Asked Questions

What is the IUPAC name of 3-ethylundecanenitrile?
The IUPAC name of 3-ethylundecanenitrile (CID 143365530) is 3-ethylundecanenitrile.
What is the SMILES notation for 3-ethylundecanenitrile?
The canonical SMILES for 3-ethylundecanenitrile is CCCCCCCCC(CC)CC#N.
What is the InChIKey of 3-ethylundecanenitrile?
The InChIKey is WMMIMRUMLWVMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-3-5-6-7-8-9-10-13(4-2)11-12-14/h13H,3-11H2,1-2H3.
What are the key properties of 3-ethylundecanenitrile?
3-ethylundecanenitrile has a molecular weight of 195.35 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylundecanenitrile is sourced from PubChem (CID 143365530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).