2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane

C18H28F2O4 — CID 20599489

IUPAC2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCC1COC(C2COC(C3CCC(CC=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C18H28F2O4/c1-12-8-21-18(22-9-12)15-10-23-17(24-11-15)14-5-2-13(3-6-14)4-7-16(19)20/h7,12-15,17-18H,2-6,8-11H2,1H3
InChIKeyUTTNTCLLVQYBTQ-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.96
Rot. Bonds4

About 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane

2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 20599489) has the molecular formula C18H28F2O4 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane
PubChem CID20599489
Molecular FormulaC18H28F2O4
Molecular Weight346.41 g/mol
Exact Mass346.20
IUPAC Name2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCC1COC(C2COC(C3CCC(CC=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C18H28F2O4/c1-12-8-21-18(22-9-12)15-10-23-17(24-11-15)14-5-2-13(3-6-14)4-7-16(19)20/h7,12-15,17-18H,2-6,8-11H2,1H3
InChIKeyUTTNTCLLVQYBTQ-UHFFFAOYSA-N
XLogP3.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane (CID 20599489) is 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane is CC1COC(C2COC(C3CCC(CC=C(F)F)CC3)OC2)OC1.
What is the InChIKey of 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane?
The InChIKey is UTTNTCLLVQYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O4/c1-12-8-21-18(22-9-12)15-10-23-17(24-11-15)14-5-2-13(3-6-14)4-7-16(19)20/h7,12-15,17-18H,2-6,8-11H2,1H3.
What are the key properties of 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane?
2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 346.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 20599489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).