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

C17H26F2O2 — CID 20599486

IUPAC2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(CCC2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C17H26F2O2/c1-2-3-15-11-20-17(21-12-15)9-8-13-4-6-14(7-5-13)10-16(18)19/h2-3,10,13-15,17H,4-9,11-12H2,1H3/b3-2+
InChIKeyLOYYOHARCNKMNI-NSCUHMNNSA-N
MW300.39 g/mol
LogP4.92
Rot. Bonds5

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

2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 20599486) has the molecular formula C17H26F2O2 and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID20599486
Molecular FormulaC17H26F2O2
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(CCC2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C17H26F2O2/c1-2-3-15-11-20-17(21-12-15)9-8-13-4-6-14(7-5-13)10-16(18)19/h2-3,10,13-15,17H,4-9,11-12H2,1H3/b3-2+
InChIKeyLOYYOHARCNKMNI-NSCUHMNNSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.92
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 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 20599486) is 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(CCC2CCC(C=C(F)F)CC2)OC1.
What is the InChIKey of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is LOYYOHARCNKMNI-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H26F2O2/c1-2-3-15-11-20-17(21-12-15)9-8-13-4-6-14(7-5-13)10-16(18)19/h2-3,10,13-15,17H,4-9,11-12H2,1H3/b3-2+.
What are the key properties of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 300.39 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).