2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane

C17H28F2O2 — CID 20599477

IUPAC2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane
SMILESCCCCCC1CCC(C2COC(C=C(F)F)OC2)CC1
InChIInChI=1S/C17H28F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-11-20-17(21-12-15)10-16(18)19/h10,13-15,17H,2-9,11-12H2,1H3
InChIKeyLTKWXOOVPIJSBZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.14
Rot. Bonds6

About 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane

2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane (PubChem CID 20599477) has the molecular formula C17H28F2O2 and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane
PubChem CID20599477
Molecular FormulaC17H28F2O2
Molecular Weight302.40 g/mol
Exact Mass302.21
IUPAC Name2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane
SMILESCCCCCC1CCC(C2COC(C=C(F)F)OC2)CC1
InChIInChI=1S/C17H28F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-11-20-17(21-12-15)10-16(18)19/h10,13-15,17H,2-9,11-12H2,1H3
InChIKeyLTKWXOOVPIJSBZ-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 ≤ 500302.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane (CID 20599477) is 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane is CCCCCC1CCC(C2COC(C=C(F)F)OC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane?
The InChIKey is LTKWXOOVPIJSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-11-20-17(21-12-15)10-16(18)19/h10,13-15,17H,2-9,11-12H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane has a molecular weight of 302.40 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-(2,2-difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 20599477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).