1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile

C13H23NO — CID 65389777

IUPAC1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCCOCCC1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C13H23NO/c1-4-15-10-9-13(11-14)7-5-12(2,3)6-8-13/h4-10H2,1-3H3
InChIKeyWJFMRXJAFIQRDM-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.52
Rot. Bonds4

About 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 65389777) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID65389777
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCCOCCC1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C13H23NO/c1-4-15-10-9-13(11-14)7-5-12(2,3)6-8-13/h4-10H2,1-3H3
InChIKeyWJFMRXJAFIQRDM-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

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 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 65389777) is 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile is CCOCCC1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is WJFMRXJAFIQRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-15-10-9-13(11-14)7-5-12(2,3)6-8-13/h4-10H2,1-3H3.
What are the key properties of 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-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 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65389777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).