4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile

C16H29NO — CID 104650527

IUPAC4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile
SMILESCOCCCCC1(C#N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO/c1-15(2,3)14-7-10-16(13-17,11-8-14)9-5-6-12-18-4/h14H,5-12H2,1-4H3
InChIKeyGYEKJQBDCLVUDL-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.55
Rot. Bonds5

About 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile

4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile (PubChem CID 104650527) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile
PubChem CID104650527
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile
SMILESCOCCCCC1(C#N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO/c1-15(2,3)14-7-10-16(13-17,11-8-14)9-5-6-12-18-4/h14H,5-12H2,1-4H3
InChIKeyGYEKJQBDCLVUDL-UHFFFAOYSA-N
XLogP4.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.55
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 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile (CID 104650527) is 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile is COCCCCC1(C#N)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile?
The InChIKey is GYEKJQBDCLVUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-15(2,3)14-7-10-16(13-17,11-8-14)9-5-6-12-18-4/h14H,5-12H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile?
4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile has a molecular weight of 251.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 104650527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).