2-octanoylbenzonitrile

C15H19NO — CID 141041732

IUPAC2-octanoylbenzonitrile
SMILESCCCCCCCC(=O)c1ccccc1C#N
InChIInChI=1S/C15H19NO/c1-2-3-4-5-6-11-15(17)14-10-8-7-9-13(14)12-16/h7-10H,2-6,11H2,1H3
InChIKeyBDYKUAUWUCNDJI-UHFFFAOYSA-N
MW229.32 g/mol
LogP4.10
Rot. Bonds7

About 2-octanoylbenzonitrile

2-octanoylbenzonitrile (PubChem CID 141041732) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-octanoylbenzonitrile.

Molecular Properties

Compound Name2-octanoylbenzonitrile
PubChem CID141041732
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-octanoylbenzonitrile
SMILESCCCCCCCC(=O)c1ccccc1C#N
InChIInChI=1S/C15H19NO/c1-2-3-4-5-6-11-15(17)14-10-8-7-9-13(14)12-16/h7-10H,2-6,11H2,1H3
InChIKeyBDYKUAUWUCNDJI-UHFFFAOYSA-N
XLogP4.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-3-octanoylbenzonitrile
CID 146265413
2-(4-bromobutanoyl)benzonitrile
CID 146009980
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-phenylheptadecan-1-one
CID 577626
1-(2-benzoylphenyl)hexan-1-one
CID 158745155
1-naphthalen-1-yldodecan-1-one
CID 3424169
butyl 2-cyanobenzoate
CID 67812258

Frequently Asked Questions

What is the IUPAC name of 2-octanoylbenzonitrile?
The IUPAC name of 2-octanoylbenzonitrile (CID 141041732) is 2-octanoylbenzonitrile.
What is the SMILES notation for 2-octanoylbenzonitrile?
The canonical SMILES for 2-octanoylbenzonitrile is CCCCCCCC(=O)c1ccccc1C#N.
What is the InChIKey of 2-octanoylbenzonitrile?
The InChIKey is BDYKUAUWUCNDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-2-3-4-5-6-11-15(17)14-10-8-7-9-13(14)12-16/h7-10H,2-6,11H2,1H3.
What are the key properties of 2-octanoylbenzonitrile?
2-octanoylbenzonitrile has a molecular weight of 229.32 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octanoylbenzonitrile is sourced from PubChem (CID 141041732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).