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

C19H28F2O4 — CID 20599482

IUPAC2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C19H28F2O4/c1-2-3-14-9-22-19(23-10-14)16-11-24-18(25-12-16)15-6-4-13(5-7-15)8-17(20)21/h2-3,8,13-16,18-19H,4-7,9-12H2,1H3/b3-2+
InChIKeyACSMTLDMYNCGCA-NSCUHMNNSA-N
MW358.43 g/mol
LogP4.13
Rot. Bonds4

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

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane (PubChem CID 20599482) has the molecular formula C19H28F2O4 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
PubChem CID20599482
Molecular FormulaC19H28F2O4
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C19H28F2O4/c1-2-3-14-9-22-19(23-10-14)16-11-24-18(25-12-16)15-6-4-13(5-7-15)8-17(20)21/h2-3,8,13-16,18-19H,4-7,9-12H2,1H3/b3-2+
InChIKeyACSMTLDMYNCGCA-NSCUHMNNSA-N
XLogP4.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane (CID 20599482) is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The canonical SMILES for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane is C/C=C/C1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1.
What is the InChIKey of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The InChIKey is ACSMTLDMYNCGCA-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H28F2O4/c1-2-3-14-9-22-19(23-10-14)16-11-24-18(25-12-16)15-6-4-13(5-7-15)8-17(20)21/h2-3,8,13-16,18-19H,4-7,9-12H2,1H3/b3-2+.
What are the key properties of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane has a molecular weight of 358.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane is sourced from PubChem (CID 20599482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).