4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile

C26H35NO2 — CID 19695572

IUPAC4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C3CCC(/C=C/CC4OCCCO4)CC3)CC2)cc1
InChIInChI=1S/C26H35NO2/c27-19-21-7-11-23(12-8-21)25-15-13-24(14-16-25)22-9-5-20(6-10-22)3-1-4-26-28-17-2-18-29-26/h1,3,7-8,11-12,20,22,24-26H,2,4-6,9-10,13-18H2/b3-1+
InChIKeyAFCKUZZISAHSKZ-HNQUOIGGSA-N
MW393.57 g/mol
LogP6.35
Rot. Bonds5

About 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile

4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile (PubChem CID 19695572) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
PubChem CID19695572
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C3CCC(/C=C/CC4OCCCO4)CC3)CC2)cc1
InChIInChI=1S/C26H35NO2/c27-19-21-7-11-23(12-8-21)25-15-13-24(14-16-25)22-9-5-20(6-10-22)3-1-4-26-28-17-2-18-29-26/h1,3,7-8,11-12,20,22,24-26H,2,4-6,9-10,13-18H2/b3-1+
InChIKeyAFCKUZZISAHSKZ-HNQUOIGGSA-N
XLogP6.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile with MolForge

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Related Compounds

4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19097907
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
CID 18179288
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
CID 67642810
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
CID 139870577
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile (CID 19695572) is 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(C3CCC(/C=C/CC4OCCCO4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile?
The InChIKey is AFCKUZZISAHSKZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C26H35NO2/c27-19-21-7-11-23(12-8-21)25-15-13-24(14-16-25)22-9-5-20(6-10-22)3-1-4-26-28-17-2-18-29-26/h1,3,7-8,11-12,20,22,24-26H,2,4-6,9-10,13-18H2/b3-1+.
What are the key properties of 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile?
4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile has a molecular weight of 393.57 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19695572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).