4-(3,4-dimethylcyclohexyl)oxybutanenitrile

C12H21NO — CID 64744374

IUPAC4-(3,4-dimethylcyclohexyl)oxybutanenitrile
SMILESCC1CCC(OCCCC#N)CC1C
InChIInChI=1S/C12H21NO/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h10-12H,3-6,8-9H2,1-2H3
InChIKeyQDJMCYVSAQDPHK-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.13
Rot. Bonds4

About 4-(3,4-dimethylcyclohexyl)oxybutanenitrile

4-(3,4-dimethylcyclohexyl)oxybutanenitrile (PubChem CID 64744374) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)oxybutanenitrile.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)oxybutanenitrile
PubChem CID64744374
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-(3,4-dimethylcyclohexyl)oxybutanenitrile
SMILESCC1CCC(OCCCC#N)CC1C
InChIInChI=1S/C12H21NO/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h10-12H,3-6,8-9H2,1-2H3
InChIKeyQDJMCYVSAQDPHK-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexyl)oxybutanenitrile?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)oxybutanenitrile (CID 64744374) is 4-(3,4-dimethylcyclohexyl)oxybutanenitrile.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)oxybutanenitrile?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)oxybutanenitrile is CC1CCC(OCCCC#N)CC1C.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)oxybutanenitrile?
The InChIKey is QDJMCYVSAQDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h10-12H,3-6,8-9H2,1-2H3.
What are the key properties of 4-(3,4-dimethylcyclohexyl)oxybutanenitrile?
4-(3,4-dimethylcyclohexyl)oxybutanenitrile has a molecular weight of 195.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)oxybutanenitrile is sourced from PubChem (CID 64744374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).