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

C17H25FO4 — CID 22876772

IUPAC2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C17H25FO4/c1-2-3-12-8-19-17(20-9-12)14-10-21-16(22-11-14)13-4-6-15(18)7-5-13/h2-3,6,12-14,16-17H,4-5,7-11H2,1H3/b3-2+
InChIKeyADNUTKRKFNSVJX-NSCUHMNNSA-N
MW312.38 g/mol
LogP3.19
Rot. Bonds3

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

2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane (PubChem CID 22876772) has the molecular formula C17H25FO4 and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
PubChem CID22876772
Molecular FormulaC17H25FO4
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C17H25FO4/c1-2-3-12-8-19-17(20-9-12)14-10-21-16(22-11-14)13-4-6-15(18)7-5-13/h2-3,6,12-14,16-17H,4-5,7-11H2,1H3/b3-2+
InChIKeyADNUTKRKFNSVJX-NSCUHMNNSA-N
XLogP3.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.19
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-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane (CID 22876772) is 2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The canonical SMILES for 2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane is C/C=C/C1COC(C2COC(C3CC=C(F)CC3)OC2)OC1.
What is the InChIKey of 2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The InChIKey is ADNUTKRKFNSVJX-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H25FO4/c1-2-3-12-8-19-17(20-9-12)14-10-21-16(22-11-14)13-4-6-15(18)7-5-13/h2-3,6,12-14,16-17H,4-5,7-11H2,1H3/b3-2+.
What are the key properties of 2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane has a molecular weight of 312.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohex-3-en-1-yl)-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane is sourced from PubChem (CID 22876772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).