4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile

C17H31NO — CID 43292760

IUPAC4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile
SMILESCCCCCCOC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C17H31NO/c1-5-6-7-8-11-19-16-12-15(17(2,3)4)10-9-14(16)13-18/h14-16H,5-12H2,1-4H3
InChIKeyZBFCWWGZKGHODF-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.94
Rot. Bonds6

About 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile

4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile (PubChem CID 43292760) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile
PubChem CID43292760
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile
SMILESCCCCCCOC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C17H31NO/c1-5-6-7-8-11-19-16-12-15(17(2,3)4)10-9-14(16)13-18/h14-16H,5-12H2,1-4H3
InChIKeyZBFCWWGZKGHODF-UHFFFAOYSA-N
XLogP4.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.94
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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Related Compounds

4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile
CID 43292132
4-ethyl-2-pentoxycyclohexane-1-carbonitrile
CID 43292948
2-hexoxy-4-phenylcyclohexane-1-carbonitrile
CID 43292764
4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile
CID 43292743
4-tert-butyl-2-hexoxy-N-propylcyclohexan-1-amine
CID 63474740
2-butoxy-4-propylcyclohexane-1-carbonitrile
CID 43292944
2-(2-methoxyethoxy)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292505
4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile
CID 43292800
4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
CID 57058865
4-tert-butyl-2-iodocyclohexane-1-carbonitrile
CID 14510688
2-hexoxybicyclo[2.2.1]heptane
CID 56615606
4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 81056596

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile (CID 43292760) is 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile is CCCCCCOC1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile?
The InChIKey is ZBFCWWGZKGHODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-5-6-7-8-11-19-16-12-15(17(2,3)4)10-9-14(16)13-18/h14-16H,5-12H2,1-4H3.
What are the key properties of 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile?
4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile has a molecular weight of 265.44 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-hexoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 43292760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).