1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile

C20H35NO2 — CID 18596616

IUPAC1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile
SMILESCCCCCC1COC(C2CCC(C#N)(CCCC)CC2)OC1
InChIInChI=1S/C20H35NO2/c1-3-5-7-8-17-14-22-19(23-15-17)18-9-12-20(16-21,13-10-18)11-6-4-2/h17-19H,3-15H2,1-2H3
InChIKeyLJIUQGOCJBCWMS-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.45
Rot. Bonds8

About 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile

1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 18596616) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile
PubChem CID18596616
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile
SMILESCCCCCC1COC(C2CCC(C#N)(CCCC)CC2)OC1
InChIInChI=1S/C20H35NO2/c1-3-5-7-8-17-14-22-19(23-15-17)18-9-12-20(16-21,13-10-18)11-6-4-2/h17-19H,3-15H2,1-2H3
InChIKeyLJIUQGOCJBCWMS-UHFFFAOYSA-N
XLogP5.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.45
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

4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile
CID 18596628
4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile
CID 18596634
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
(2S,4aR)-2-propyl-6-(5-propyl-1,3-dioxan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603398
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
1-butyl-4-(4-pentylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 18596773
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile (CID 18596616) is 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile is CCCCCC1COC(C2CCC(C#N)(CCCC)CC2)OC1.
What is the InChIKey of 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is LJIUQGOCJBCWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-3-5-7-8-17-14-22-19(23-15-17)18-9-12-20(16-21,13-10-18)11-6-4-2/h17-19H,3-15H2,1-2H3.
What are the key properties of 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile?
1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 321.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).