1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile

C19H33NO — CID 57028055

IUPAC1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCOC1(C2(C#N)CCCCC2)CCCCC1
InChIInChI=1S/C19H33NO/c1-2-3-4-11-16-21-19(14-9-6-10-15-19)18(17-20)12-7-5-8-13-18/h2-16H2,1H3
InChIKeyVEUPFJLLJBVZOX-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.76
Rot. Bonds7

About 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile

1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 57028055) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile
PubChem CID57028055
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCOC1(C2(C#N)CCCCC2)CCCCC1
InChIInChI=1S/C19H33NO/c1-2-3-4-11-16-21-19(14-9-6-10-15-19)18(17-20)12-7-5-8-13-18/h2-16H2,1H3
InChIKeyVEUPFJLLJBVZOX-UHFFFAOYSA-N
XLogP5.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.76
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

1-(1-Methoxycyclohexyl)cyclohexane-1-carbonitrile
CID 12024037
1-(2-Methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596680
1-Butyl-4-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596780
1-Butyl-4-[(4-butylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596782
1-Butyl-4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596785
1-Butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596787
1-Butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596788
1-Butyl-4-[(4-hexylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596790
1-Butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596794
1-Butyl-4-[(4-pentylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596796
1-Butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596797
1-Butyl-4-[(4-propylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596799

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile (CID 57028055) is 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile is CCCCCCOC1(C2(C#N)CCCCC2)CCCCC1.
What is the InChIKey of 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is VEUPFJLLJBVZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-2-3-4-11-16-21-19(14-9-6-10-15-19)18(17-20)12-7-5-8-13-18/h2-16H2,1H3.
What are the key properties of 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile?
1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 291.48 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexoxycyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 57028055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).