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

C30H50F2O2 — CID 20599929

IUPAC5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3OCC(C4CCC(CC=C(F)F)CC4)CO3)CC2)CC1
InChIInChI=1S/C30H50F2O2/c1-2-3-4-5-22-6-11-24(12-7-22)25-15-17-27(18-16-25)30-33-20-28(21-34-30)26-13-8-23(9-14-26)10-19-29(31)32/h19,22-28,30H,2-18,20-21H2,1H3
InChIKeyQKUUAVUBEWAZTI-UHFFFAOYSA-N
MW480.72 g/mol
LogP9.15
Rot. Bonds9

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

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane (PubChem CID 20599929) has the molecular formula C30H50F2O2 and a molecular weight of 480.72 g/mol. Its IUPAC name is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
PubChem CID20599929
Molecular FormulaC30H50F2O2
Molecular Weight480.72 g/mol
Exact Mass480.38
IUPAC Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3OCC(C4CCC(CC=C(F)F)CC4)CO3)CC2)CC1
InChIInChI=1S/C30H50F2O2/c1-2-3-4-5-22-6-11-24(12-7-22)25-15-17-27(18-16-25)30-33-20-28(21-34-30)26-13-8-23(9-14-26)10-19-29(31)32/h19,22-28,30H,2-18,20-21H2,1H3
InChIKeyQKUUAVUBEWAZTI-UHFFFAOYSA-N
XLogP9.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 59.15
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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Related Compounds

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
CID 20599934
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
CID 20599930
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane
CID 91088342
1-decyl-4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexane
CID 19842816
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599518
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane
CID 162548072
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20599451
2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 123153909
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599897
5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
CID 20599988
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane (CID 20599929) is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane is CCCCCC1CCC(C2CCC(C3OCC(C4CCC(CC=C(F)F)CC4)CO3)CC2)CC1.
What is the InChIKey of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane?
The InChIKey is QKUUAVUBEWAZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50F2O2/c1-2-3-4-5-22-6-11-24(12-7-22)25-15-17-27(18-16-25)30-33-20-28(21-34-30)26-13-8-23(9-14-26)10-19-29(31)32/h19,22-28,30H,2-18,20-21H2,1H3.
What are the key properties of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane?
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane has a molecular weight of 480.72 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).