4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile

C13H23NO — CID 43292132

IUPAC4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile
SMILESCCOC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C13H23NO/c1-5-15-12-8-11(13(2,3)4)7-6-10(12)9-14/h10-12H,5-8H2,1-4H3
InChIKeyLSKQIUQZVNZFSV-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.38
Rot. Bonds2

About 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile

4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile (PubChem CID 43292132) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile
PubChem CID43292132
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile
SMILESCCOC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C13H23NO/c1-5-15-12-8-11(13(2,3)4)7-6-10(12)9-14/h10-12H,5-8H2,1-4H3
InChIKeyLSKQIUQZVNZFSV-UHFFFAOYSA-N
XLogP3.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile (CID 43292132) is 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile is CCOC1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile?
The InChIKey is LSKQIUQZVNZFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-15-12-8-11(13(2,3)4)7-6-10(12)9-14/h10-12H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile?
4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile has a molecular weight of 209.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 43292132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).