2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane

C32H54F2O3 — CID 20599456

IUPAC2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(CCCOC4COC(C=C(F)F)OC4)CC3)CC2)CC1
InChIInChI=1S/C32H54F2O3/c1-2-3-4-6-24-8-12-26(13-9-24)28-16-18-29(19-17-28)27-14-10-25(11-15-27)7-5-20-35-30-22-36-32(37-23-30)21-31(33)34/h21,24-30,32H,2-20,22-23H2,1H3
InChIKeyUCEHNAKVOZPIHA-UHFFFAOYSA-N
MW524.78 g/mol
LogP9.30
Rot. Bonds12

About 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane

2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane (PubChem CID 20599456) has the molecular formula C32H54F2O3 and a molecular weight of 524.78 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane
PubChem CID20599456
Molecular FormulaC32H54F2O3
Molecular Weight524.78 g/mol
Exact Mass524.40
IUPAC Name2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(CCCOC4COC(C=C(F)F)OC4)CC3)CC2)CC1
InChIInChI=1S/C32H54F2O3/c1-2-3-4-6-24-8-12-26(13-9-24)28-16-18-29(19-17-28)27-14-10-25(11-15-27)7-5-20-35-30-22-36-32(37-23-30)21-31(33)34/h21,24-30,32H,2-20,22-23H2,1H3
InChIKeyUCEHNAKVOZPIHA-UHFFFAOYSA-N
XLogP9.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane (CID 20599456) is 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane is CCCCCC1CCC(C2CCC(C3CCC(CCCOC4COC(C=C(F)F)OC4)CC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane?
The InChIKey is UCEHNAKVOZPIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54F2O3/c1-2-3-4-6-24-8-12-26(13-9-24)28-16-18-29(19-17-28)27-14-10-25(11-15-27)7-5-20-35-30-22-36-32(37-23-30)21-31(33)34/h21,24-30,32H,2-20,22-23H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane has a molecular weight of 524.78 g/mol, XLogP of 9.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-5-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]propoxy]-1,3-dioxane is sourced from PubChem (CID 20599456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).