4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile

C40H68N2O — CID 67829616

IUPAC4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile
SMILESCCCCC1CCC(C(CCOCCC(C2CCC(C#N)CC2)C2CCC(CCCC)CC2)C2CCC(C#N)CC2)CC1
InChIInChI=1S/C40H68N2O/c1-3-5-7-31-9-17-35(18-10-31)39(37-21-13-33(29-41)14-22-37)25-27-43-28-26-40(38-23-15-34(30-42)16-24-38)36-19-11-32(12-20-36)8-6-4-2/h31-40H,3-28H2,1-2H3
InChIKeyJTXGPWFCYIQVEC-UHFFFAOYSA-N
MW593.00 g/mol
LogP11.67
Rot. Bonds16

About 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile

4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile (PubChem CID 67829616) has the molecular formula C40H68N2O and a molecular weight of 593.00 g/mol. Its IUPAC name is 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile
PubChem CID67829616
Molecular FormulaC40H68N2O
Molecular Weight593.00 g/mol
Exact Mass592.53
IUPAC Name4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile
SMILESCCCCC1CCC(C(CCOCCC(C2CCC(C#N)CC2)C2CCC(CCCC)CC2)C2CCC(C#N)CC2)CC1
InChIInChI=1S/C40H68N2O/c1-3-5-7-31-9-17-35(18-10-31)39(37-21-13-33(29-41)14-22-37)25-27-43-28-26-40(38-23-15-34(30-42)16-24-38)36-19-11-32(12-20-36)8-6-4-2/h31-40H,3-28H2,1-2H3
InChIKeyJTXGPWFCYIQVEC-UHFFFAOYSA-N
XLogP11.67
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.00
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane
CID 67829545
4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19899818
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 20516716
4-[3-hydroxy-1-(4-methylcyclohexyl)propyl]cyclohexane-1-carbonitrile
CID 67829875
4-[2-[4-[(Z)-hept-4-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 67806013
(4-butylcyclohexyl)-cyclopropylmethanamine
CID 104994185
(5-butoxy-1-cyclooctylpentyl)cyclooctane
CID 57036242
2,3-bis(4-heptylcyclohexyl)propanenitrile
CID 18605209
1-butyl-4-[2-[3-[2-(4-butylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane
CID 18606921
1-(4-butylcyclohexyl)pent-4-yn-1-amine
CID 115859309
3-butoxy-N-[(4-butylcyclohexyl)methyl]propan-1-amine
CID 82223866

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile (CID 67829616) is 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile is CCCCC1CCC(C(CCOCCC(C2CCC(C#N)CC2)C2CCC(CCCC)CC2)C2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile?
The InChIKey is JTXGPWFCYIQVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N2O/c1-3-5-7-31-9-17-35(18-10-31)39(37-21-13-33(29-41)14-22-37)25-27-43-28-26-40(38-23-15-34(30-42)16-24-38)36-19-11-32(12-20-36)8-6-4-2/h31-40H,3-28H2,1-2H3.
What are the key properties of 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile?
4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile has a molecular weight of 593.00 g/mol, XLogP of 11.67, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 67829616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).