4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile

C13H23NO — CID 65379131

IUPAC4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(CCOC(C)C)CC1
InChIInChI=1S/C13H23NO/c1-11(2)15-9-8-13(10-14)6-4-12(3)5-7-13/h11-12H,4-9H2,1-3H3
InChIKeyKPWJNODAVAWHEF-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.52
Rot. Bonds4

About 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile

4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile (PubChem CID 65379131) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile
PubChem CID65379131
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(CCOC(C)C)CC1
InChIInChI=1S/C13H23NO/c1-11(2)15-9-8-13(10-14)6-4-12(3)5-7-13/h11-12H,4-9H2,1-3H3
InChIKeyKPWJNODAVAWHEF-UHFFFAOYSA-N
XLogP3.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile (CID 65379131) is 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile is CC1CCC(C#N)(CCOC(C)C)CC1.
What is the InChIKey of 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile?
The InChIKey is KPWJNODAVAWHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-11(2)15-9-8-13(10-14)6-4-12(3)5-7-13/h11-12H,4-9H2,1-3H3.
What are the key properties of 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile?
4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile has a molecular weight of 209.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 65379131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).