2-ethyl-3-tridecan-6-ylbenzonitrile

C22H35N — CID 175007744

IUPAC2-ethyl-3-tridecan-6-ylbenzonitrile
SMILESCCCCCCCC(CCCCC)c1cccc(C#N)c1CC
InChIInChI=1S/C22H35N/c1-4-7-9-10-12-15-19(14-11-8-5-2)22-17-13-16-20(18-23)21(22)6-3/h13,16-17,19H,4-12,14-15H2,1-3H3
InChIKeyXSKKZANSPJXNFT-UHFFFAOYSA-N
MW313.53 g/mol
LogP7.15
Rot. Bonds12

About 2-ethyl-3-tridecan-6-ylbenzonitrile

2-ethyl-3-tridecan-6-ylbenzonitrile (PubChem CID 175007744) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is 2-ethyl-3-tridecan-6-ylbenzonitrile.

Molecular Properties

Compound Name2-ethyl-3-tridecan-6-ylbenzonitrile
PubChem CID175007744
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name2-ethyl-3-tridecan-6-ylbenzonitrile
SMILESCCCCCCCC(CCCCC)c1cccc(C#N)c1CC
InChIInChI=1S/C22H35N/c1-4-7-9-10-12-15-19(14-11-8-5-2)22-17-13-16-20(18-23)21(22)6-3/h13,16-17,19H,4-12,14-15H2,1-3H3
InChIKeyXSKKZANSPJXNFT-UHFFFAOYSA-N
XLogP7.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 57.15
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

2-methyl-3-octan-2-ylbenzonitrile
CID 150838959
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile
CID 175116836
1-hexadecan-6-ylnaphthalene
CID 14029925
1-tetracosan-9-ylnaphthalene
CID 175897855
2-pentadecan-6-ylphenol
CID 66865451
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
2-icosan-9-ylaniline
CID 22408958
1-octacosan-4-ylnaphthalene
CID 54149804
1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
CID 173447961
2-dodecyl-3-nonan-3-ylphenol
CID 174777287
1-decan-5-ylnaphthalene
CID 14029915

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-tridecan-6-ylbenzonitrile?
The IUPAC name of 2-ethyl-3-tridecan-6-ylbenzonitrile (CID 175007744) is 2-ethyl-3-tridecan-6-ylbenzonitrile.
What is the SMILES notation for 2-ethyl-3-tridecan-6-ylbenzonitrile?
The canonical SMILES for 2-ethyl-3-tridecan-6-ylbenzonitrile is CCCCCCCC(CCCCC)c1cccc(C#N)c1CC.
What is the InChIKey of 2-ethyl-3-tridecan-6-ylbenzonitrile?
The InChIKey is XSKKZANSPJXNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N/c1-4-7-9-10-12-15-19(14-11-8-5-2)22-17-13-16-20(18-23)21(22)6-3/h13,16-17,19H,4-12,14-15H2,1-3H3.
What are the key properties of 2-ethyl-3-tridecan-6-ylbenzonitrile?
2-ethyl-3-tridecan-6-ylbenzonitrile has a molecular weight of 313.53 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-tridecan-6-ylbenzonitrile is sourced from PubChem (CID 175007744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).