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

C19H31NO — CID 43292823

IUPAC4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile
SMILESCC1CC=CCC1COC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C19H31NO/c1-14-7-5-6-8-16(14)13-21-18-11-17(19(2,3)4)10-9-15(18)12-20/h5-6,14-18H,7-11,13H2,1-4H3
InChIKeyOKPIBNOLSZZUJN-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.96
Rot. Bonds3

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

4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile (PubChem CID 43292823) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile
PubChem CID43292823
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile
SMILESCC1CC=CCC1COC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C19H31NO/c1-14-7-5-6-8-16(14)13-21-18-11-17(19(2,3)4)10-9-15(18)12-20/h5-6,14-18H,7-11,13H2,1-4H3
InChIKeyOKPIBNOLSZZUJN-UHFFFAOYSA-N
XLogP4.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.96
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-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile (CID 43292823) is 4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile is CC1CC=CCC1COC1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile?
The InChIKey is OKPIBNOLSZZUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-14-7-5-6-8-16(14)13-21-18-11-17(19(2,3)4)10-9-15(18)12-20/h5-6,14-18H,7-11,13H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile?
4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile has a molecular weight of 289.46 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).