2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane

C27H47F3O3 — CID 19026623

IUPAC2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C27H47F3O3/c1-2-3-4-5-6-18-31-25-15-13-23(14-16-25)22-9-11-24(12-10-22)26-32-19-21(20-33-26)8-7-17-27(28,29)30/h21-26H,2-20H2,1H3
InChIKeyCOPRSLHYTXTQJN-UHFFFAOYSA-N
MW476.66 g/mol
LogP8.06
Rot. Bonds12

About 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane

2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026623) has the molecular formula C27H47F3O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026623
Molecular FormulaC27H47F3O3
Molecular Weight476.66 g/mol
Exact Mass476.35
IUPAC Name2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C27H47F3O3/c1-2-3-4-5-6-18-31-25-15-13-23(14-16-25)22-9-11-24(12-10-22)26-32-19-21(20-33-26)8-7-17-27(28,29)30/h21-26H,2-20H2,1H3
InChIKeyCOPRSLHYTXTQJN-UHFFFAOYSA-N
XLogP8.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 58.06
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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Related Compounds

2,2-Difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 15389999
5-Fluoro-5-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)-1,3-dioxane
CID 17781232
2-(2-Fluoroethyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344137
2-(2-Fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344139
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 18344175
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344177
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 18344199
2-[4-(4-Hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026516
2-[4-(4-Butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026549
2-(4-Pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026560
2-[4-(4-Hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026623) is 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is COPRSLHYTXTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47F3O3/c1-2-3-4-5-6-18-31-25-15-13-23(14-16-25)22-9-11-24(12-10-22)26-32-19-21(20-33-26)8-7-17-27(28,29)30/h21-26H,2-20H2,1H3.
What are the key properties of 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 476.66 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-heptoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).