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

C12H21NO — CID 65390369

IUPAC1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOCCC1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C12H21NO/c1-11(2)4-6-12(10-13,7-5-11)8-9-14-3/h4-9H2,1-3H3
InChIKeyKYKZDRKXPRRCAO-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.13
Rot. Bonds3

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

1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 65390369) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID65390369
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOCCC1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C12H21NO/c1-11(2)4-6-12(10-13,7-5-11)8-9-14-3/h4-9H2,1-3H3
InChIKeyKYKZDRKXPRRCAO-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 65390369) is 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile is COCCC1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is KYKZDRKXPRRCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)4-6-12(10-13,7-5-11)8-9-14-3/h4-9H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 195.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65390369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).