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

C27H47F3O2 — CID 19026661

IUPAC2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C27H47F3O2/c1-2-3-4-5-6-8-21-10-12-23(13-11-21)24-14-16-25(17-15-24)26-31-19-22(20-32-26)9-7-18-27(28,29)30/h21-26H,2-20H2,1H3
InChIKeyBIMXSGJFEJXXAL-UHFFFAOYSA-N
MW460.67 g/mol
LogP8.68
Rot. Bonds11

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

2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026661) has the molecular formula C27H47F3O2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026661
Molecular FormulaC27H47F3O2
Molecular Weight460.67 g/mol
Exact Mass460.35
IUPAC Name2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C27H47F3O2/c1-2-3-4-5-6-8-21-10-12-23(13-11-21)24-14-16-25(17-15-24)26-31-19-22(20-32-26)9-7-18-27(28,29)30/h21-26H,2-20H2,1H3
InChIKeyBIMXSGJFEJXXAL-UHFFFAOYSA-N
XLogP8.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 58.68
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-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026661) is 2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is BIMXSGJFEJXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47F3O2/c1-2-3-4-5-6-8-21-10-12-23(13-11-21)24-14-16-25(17-15-24)26-31-19-22(20-32-26)9-7-18-27(28,29)30/h21-26H,2-20H2,1H3.
What are the key properties of 2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 460.67 g/mol, XLogP of 8.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-heptylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).