2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane

C22H36F2O2 — CID 20599504

IUPAC2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane
SMILESCC1COC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)OC1
InChIInChI=1S/C22H36F2O2/c1-16-14-25-22(26-15-16)13-7-18-4-10-20(11-5-18)19-8-2-17(3-9-19)6-12-21(23)24/h12,16-20,22H,2-11,13-15H2,1H3
InChIKeyIOVRJWDNDRGUNV-UHFFFAOYSA-N
MW370.52 g/mol
LogP6.56
Rot. Bonds6

About 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane

2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane (PubChem CID 20599504) has the molecular formula C22H36F2O2 and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane
PubChem CID20599504
Molecular FormulaC22H36F2O2
Molecular Weight370.52 g/mol
Exact Mass370.27
IUPAC Name2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane
SMILESCC1COC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)OC1
InChIInChI=1S/C22H36F2O2/c1-16-14-25-22(26-15-16)13-7-18-4-10-20(11-5-18)19-8-2-17(3-9-19)6-12-21(23)24/h12,16-20,22H,2-11,13-15H2,1H3
InChIKeyIOVRJWDNDRGUNV-UHFFFAOYSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane (CID 20599504) is 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane is CC1COC(CCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)OC1.
What is the InChIKey of 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane?
The InChIKey is IOVRJWDNDRGUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O2/c1-16-14-25-22(26-15-16)13-7-18-4-10-20(11-5-18)19-8-2-17(3-9-19)6-12-21(23)24/h12,16-20,22H,2-11,13-15H2,1H3.
What are the key properties of 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane?
2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane has a molecular weight of 370.52 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]ethyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 20599504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).