1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile

C13H23NO — CID 66072752

IUPAC1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
SMILESCCOC1(C#N)CC(C)CCC1C(C)C
InChIInChI=1S/C13H23NO/c1-5-15-13(9-14)8-11(4)6-7-12(13)10(2)3/h10-12H,5-8H2,1-4H3
InChIKeyXRYVATOGXXPAGH-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.38
Rot. Bonds3

About 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile

1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 66072752) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID66072752
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
SMILESCCOC1(C#N)CC(C)CCC1C(C)C
InChIInChI=1S/C13H23NO/c1-5-15-13(9-14)8-11(4)6-7-12(13)10(2)3/h10-12H,5-8H2,1-4H3
InChIKeyXRYVATOGXXPAGH-UHFFFAOYSA-N
XLogP3.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile (CID 66072752) is 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile is CCOC1(C#N)CC(C)CCC1C(C)C.
What is the InChIKey of 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is XRYVATOGXXPAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-15-13(9-14)8-11(4)6-7-12(13)10(2)3/h10-12H,5-8H2,1-4H3.
What are the key properties of 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile?
1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 209.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 66072752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).