4-[3-(2-butylcyclohexyl)propoxy]benzonitrile

C20H29NO — CID 57286290

IUPAC4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
SMILESCCCCC1CCCCC1CCCOc1ccc(C#N)cc1
InChIInChI=1S/C20H29NO/c1-2-3-7-18-8-4-5-9-19(18)10-6-15-22-20-13-11-17(16-21)12-14-20/h11-14,18-19H,2-10,15H2,1H3
InChIKeyJAGIPGQDWZZICN-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.71
Rot. Bonds8

About 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile

4-[3-(2-butylcyclohexyl)propoxy]benzonitrile (PubChem CID 57286290) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
PubChem CID57286290
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
SMILESCCCCC1CCCCC1CCCOc1ccc(C#N)cc1
InChIInChI=1S/C20H29NO/c1-2-3-7-18-8-4-5-9-19(18)10-6-15-22-20-13-11-17(16-21)12-14-20/h11-14,18-19H,2-10,15H2,1H3
InChIKeyJAGIPGQDWZZICN-UHFFFAOYSA-N
XLogP5.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.71
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

4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzonitrile
CID 57074582
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
1-ethoxy-4-[3-(2-propylcyclohexyl)propoxy]benzene
CID 57301084
1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
CID 56982189
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-decoxybenzonitrile
CID 19021371
1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235
1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene
CID 67829684
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile (CID 57286290) is 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile is CCCCC1CCCCC1CCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile?
The InChIKey is JAGIPGQDWZZICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-2-3-7-18-8-4-5-9-19(18)10-6-15-22-20-13-11-17(16-21)12-14-20/h11-14,18-19H,2-10,15H2,1H3.
What are the key properties of 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile?
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile has a molecular weight of 299.46 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-butylcyclohexyl)propoxy]benzonitrile is sourced from PubChem (CID 57286290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).