2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane

C32H50F2O2 — CID 20599529

IUPAC2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1CCC(/C=C/C2OCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CO2)CC1
InChIInChI=1S/C32H50F2O2/c1-2-3-5-24-8-10-26(11-9-24)14-21-32-35-22-30(23-36-32)29-19-17-28(18-20-29)27-15-12-25(13-16-27)6-4-7-31(33)34/h2,7,14,21,24-30,32H,1,3-6,8-13,15-20,22-23H2/b21-14+
InChIKeyPNKGEBBWLGGKKS-KGENOOAVSA-N
MW504.75 g/mol
LogP9.48
Rot. Bonds10

About 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane

2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599529) has the molecular formula C32H50F2O2 and a molecular weight of 504.75 g/mol. Its IUPAC name is 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID20599529
Molecular FormulaC32H50F2O2
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1CCC(/C=C/C2OCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CO2)CC1
InChIInChI=1S/C32H50F2O2/c1-2-3-5-24-8-10-26(11-9-24)14-21-32-35-22-30(23-36-32)29-19-17-28(18-20-29)27-15-12-25(13-16-27)6-4-7-31(33)34/h2,7,14,21,24-30,32H,1,3-6,8-13,15-20,22-23H2/b21-14+
InChIKeyPNKGEBBWLGGKKS-KGENOOAVSA-N
XLogP9.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20599529) is 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane is C=CCCC1CCC(/C=C/C2OCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CO2)CC1.
What is the InChIKey of 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is PNKGEBBWLGGKKS-KGENOOAVSA-N. The full InChI is InChI=1S/C32H50F2O2/c1-2-3-5-24-8-10-26(11-9-24)14-21-32-35-22-30(23-36-32)29-19-17-28(18-20-29)27-15-12-25(13-16-27)6-4-7-31(33)34/h2,7,14,21,24-30,32H,1,3-6,8-13,15-20,22-23H2/b21-14+.
What are the key properties of 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 504.75 g/mol, XLogP of 9.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]-5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).