5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane

C29H46F2O3 — CID 20599560

IUPAC5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane
SMILESC=CCOCCC1CCC(C2OCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1
InChIInChI=1S/C29H46F2O3/c1-2-16-32-17-15-21-3-9-26(10-4-21)29-33-19-27(20-34-29)25-13-11-24(12-14-25)23-7-5-22(6-8-23)18-28(30)31/h2,18,21-27,29H,1,3-17,19-20H2
InChIKeyRIMYZRDDZFTZER-UHFFFAOYSA-N
MW480.68 g/mol
LogP7.77
Rot. Bonds9

About 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane

5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane (PubChem CID 20599560) has the molecular formula C29H46F2O3 and a molecular weight of 480.68 g/mol. Its IUPAC name is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane
PubChem CID20599560
Molecular FormulaC29H46F2O3
Molecular Weight480.68 g/mol
Exact Mass480.34
IUPAC Name5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane
SMILESC=CCOCCC1CCC(C2OCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1
InChIInChI=1S/C29H46F2O3/c1-2-16-32-17-15-21-3-9-26(10-4-21)29-33-19-27(20-34-29)25-13-11-24(12-14-25)23-7-5-22(6-8-23)18-28(30)31/h2,18,21-27,29H,1,3-17,19-20H2
InChIKeyRIMYZRDDZFTZER-UHFFFAOYSA-N
XLogP7.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane (CID 20599560) is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane is C=CCOCCC1CCC(C2OCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1.
What is the InChIKey of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane?
The InChIKey is RIMYZRDDZFTZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F2O3/c1-2-16-32-17-15-21-3-9-26(10-4-21)29-33-19-27(20-34-29)25-13-11-24(12-14-25)23-7-5-22(6-8-23)18-28(30)31/h2,18,21-27,29H,1,3-17,19-20H2.
What are the key properties of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane?
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane has a molecular weight of 480.68 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[4-(2-prop-2-enoxyethyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).