2-(2-butylheptyl)benzonitrile

C18H27N — CID 91416269

IUPAC2-(2-butylheptyl)benzonitrile
SMILESCCCCCC(CCCC)Cc1ccccc1C#N
InChIInChI=1S/C18H27N/c1-3-5-7-11-16(10-6-4-2)14-17-12-8-9-13-18(17)15-19/h8-9,12-13,16H,3-7,10-11,14H2,1-2H3
InChIKeyDXGSCLJKMWJCJS-UHFFFAOYSA-N
MW257.42 g/mol
LogP5.49
Rot. Bonds9

About 2-(2-butylheptyl)benzonitrile

2-(2-butylheptyl)benzonitrile (PubChem CID 91416269) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-(2-butylheptyl)benzonitrile.

Molecular Properties

Compound Name2-(2-butylheptyl)benzonitrile
PubChem CID91416269
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name2-(2-butylheptyl)benzonitrile
SMILESCCCCCC(CCCC)Cc1ccccc1C#N
InChIInChI=1S/C18H27N/c1-3-5-7-11-16(10-6-4-2)14-17-12-8-9-13-18(17)15-19/h8-9,12-13,16H,3-7,10-11,14H2,1-2H3
InChIKeyDXGSCLJKMWJCJS-UHFFFAOYSA-N
XLogP5.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-butylheptyl)benzonitrile?
The IUPAC name of 2-(2-butylheptyl)benzonitrile (CID 91416269) is 2-(2-butylheptyl)benzonitrile.
What is the SMILES notation for 2-(2-butylheptyl)benzonitrile?
The canonical SMILES for 2-(2-butylheptyl)benzonitrile is CCCCCC(CCCC)Cc1ccccc1C#N.
What is the InChIKey of 2-(2-butylheptyl)benzonitrile?
The InChIKey is DXGSCLJKMWJCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-3-5-7-11-16(10-6-4-2)14-17-12-8-9-13-18(17)15-19/h8-9,12-13,16H,3-7,10-11,14H2,1-2H3.
What are the key properties of 2-(2-butylheptyl)benzonitrile?
2-(2-butylheptyl)benzonitrile has a molecular weight of 257.42 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylheptyl)benzonitrile is sourced from PubChem (CID 91416269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).