5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane

C23H34F2O2 — CID 20599863

IUPAC5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane
SMILESC/C=C/C1CCC(/C=C/C2CCC(C3OCC(C=C(F)F)CO3)CC2)CC1
InChIInChI=1S/C23H34F2O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-21(13-11-19)23-26-15-20(16-27-23)14-22(24)25/h2-3,8-9,14,17-21,23H,4-7,10-13,15-16H2,1H3/b3-2+,9-8+
InChIKeyUGKHKUFOUUKVCE-VHYPUYLQSA-N
MW380.52 g/mol
LogP6.50
Rot. Bonds5

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

5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599863) has the molecular formula C23H34F2O2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane
PubChem CID20599863
Molecular FormulaC23H34F2O2
Molecular Weight380.52 g/mol
Exact Mass380.25
IUPAC Name5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane
SMILESC/C=C/C1CCC(/C=C/C2CCC(C3OCC(C=C(F)F)CO3)CC2)CC1
InChIInChI=1S/C23H34F2O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-21(13-11-19)23-26-15-20(16-27-23)14-22(24)25/h2-3,8-9,14,17-21,23H,4-7,10-13,15-16H2,1H3/b3-2+,9-8+
InChIKeyUGKHKUFOUUKVCE-VHYPUYLQSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane (CID 20599863) is 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane is C/C=C/C1CCC(/C=C/C2CCC(C3OCC(C=C(F)F)CO3)CC2)CC1.
What is the InChIKey of 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is UGKHKUFOUUKVCE-VHYPUYLQSA-N. The full InChI is InChI=1S/C23H34F2O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-21(13-11-19)23-26-15-20(16-27-23)14-22(24)25/h2-3,8-9,14,17-21,23H,4-7,10-13,15-16H2,1H3/b3-2+,9-8+.
What are the key properties of 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane?
5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 380.52 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).