4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile

C16H25NO — CID 43292825

IUPAC4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(OCC2CC=CCC2C)C1
InChIInChI=1S/C16H25NO/c1-12-7-8-14(10-17)16(9-12)18-11-15-6-4-3-5-13(15)2/h3-4,12-16H,5-9,11H2,1-2H3
InChIKeyHGOFNHOELSYJHY-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.93
Rot. Bonds3

About 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile

4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile (PubChem CID 43292825) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile
PubChem CID43292825
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(OCC2CC=CCC2C)C1
InChIInChI=1S/C16H25NO/c1-12-7-8-14(10-17)16(9-12)18-11-15-6-4-3-5-13(15)2/h3-4,12-16H,5-9,11H2,1-2H3
InChIKeyHGOFNHOELSYJHY-UHFFFAOYSA-N
XLogP3.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile (CID 43292825) is 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile is CC1CCC(C#N)C(OCC2CC=CCC2C)C1.
What is the InChIKey of 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile?
The InChIKey is HGOFNHOELSYJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-7-8-14(10-17)16(9-12)18-11-15-6-4-3-5-13(15)2/h3-4,12-16H,5-9,11H2,1-2H3.
What are the key properties of 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile?
4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile has a molecular weight of 247.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).