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

C20H35NO2 — CID 18596628

IUPAC4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile
SMILESCCCCCC1(C#N)CCC(C2OCC(CCCC)CO2)CC1
InChIInChI=1S/C20H35NO2/c1-3-5-7-11-20(16-21)12-9-18(10-13-20)19-22-14-17(15-23-19)8-6-4-2/h17-19H,3-15H2,1-2H3
InChIKeyUDJIXCRQVLWGAO-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.45
Rot. Bonds8

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

4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile (PubChem CID 18596628) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile
PubChem CID18596628
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile
SMILESCCCCCC1(C#N)CCC(C2OCC(CCCC)CO2)CC1
InChIInChI=1S/C20H35NO2/c1-3-5-7-11-20(16-21)12-9-18(10-13-20)19-22-14-17(15-23-19)8-6-4-2/h17-19H,3-15H2,1-2H3
InChIKeyUDJIXCRQVLWGAO-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'}

Analyze 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile
CID 18596616
4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile
CID 18596634
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
(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
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568

Frequently Asked Questions

What is the IUPAC name of 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile (CID 18596628) is 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile is CCCCCC1(C#N)CCC(C2OCC(CCCC)CO2)CC1.
What is the InChIKey of 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile?
The InChIKey is UDJIXCRQVLWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-3-5-7-11-20(16-21)12-9-18(10-13-20)19-22-14-17(15-23-19)8-6-4-2/h17-19H,3-15H2,1-2H3.
What are the key properties of 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile?
4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-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 4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18596628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).