2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane

C17H28F2O2 — CID 20599487

IUPAC2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C17H28F2O2/c1-2-3-15-11-20-17(21-12-15)9-8-13-4-6-14(7-5-13)10-16(18)19/h10,13-15,17H,2-9,11-12H2,1H3
InChIKeyPPLRQXDCQQOLEJ-UHFFFAOYSA-N
MW302.41 g/mol
LogP5.14
Rot. Bonds6

About 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20599487) has the molecular formula C17H28F2O2 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20599487
Molecular FormulaC17H28F2O2
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C17H28F2O2/c1-2-3-15-11-20-17(21-12-15)9-8-13-4-6-14(7-5-13)10-16(18)19/h10,13-15,17H,2-9,11-12H2,1H3
InChIKeyPPLRQXDCQQOLEJ-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane (CID 20599487) is 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCC2CCC(C=C(F)F)CC2)OC1.
What is the InChIKey of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is PPLRQXDCQQOLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O2/c1-2-3-15-11-20-17(21-12-15)9-8-13-4-6-14(7-5-13)10-16(18)19/h10,13-15,17H,2-9,11-12H2,1H3.
What are the key properties of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 302.41 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20599487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).