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

C26H45F3O3 — CID 19026516

IUPAC2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C26H45F3O3/c1-2-3-4-5-17-30-24-14-12-22(13-15-24)21-8-10-23(11-9-21)25-31-18-20(19-32-25)7-6-16-26(27,28)29/h20-25H,2-19H2,1H3
InChIKeyMKTIHQYSJLWHIP-UHFFFAOYSA-N
MW462.64 g/mol
LogP7.67
Rot. Bonds11

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

2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026516) has the molecular formula C26H45F3O3 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026516
Molecular FormulaC26H45F3O3
Molecular Weight462.64 g/mol
Exact Mass462.33
IUPAC Name2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C26H45F3O3/c1-2-3-4-5-17-30-24-14-12-22(13-15-24)21-8-10-23(11-9-21)25-31-18-20(19-32-25)7-6-16-26(27,28)29/h20-25H,2-19H2,1H3
InChIKeyMKTIHQYSJLWHIP-UHFFFAOYSA-N
XLogP7.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.67
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-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026516) is 2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is MKTIHQYSJLWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45F3O3/c1-2-3-4-5-17-30-24-14-12-22(13-15-24)21-8-10-23(11-9-21)25-31-18-20(19-32-25)7-6-16-26(27,28)29/h20-25H,2-19H2,1H3.
What are the key properties of 2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 462.64 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).