2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane

C20H26F6O3 — CID 23405350

IUPAC2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
SMILESC=COC12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H26F6O3/c1-2-28-17-10-13-7-14(11-17)9-16(8-13,12-17)18(19(21,22)23,20(24,25)26)29-15-5-3-4-6-27-15/h2,13-15H,1,3-12H2
InChIKeyAFJYSRLUTABVTQ-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.89
Rot. Bonds5

About 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane

2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane (PubChem CID 23405350) has the molecular formula C20H26F6O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
PubChem CID23405350
Molecular FormulaC20H26F6O3
Molecular Weight428.41 g/mol
Exact Mass428.18
IUPAC Name2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
SMILESC=COC12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H26F6O3/c1-2-28-17-10-13-7-14(11-17)9-16(8-13,12-17)18(19(21,22)23,20(24,25)26)29-15-5-3-4-6-27-15/h2,13-15H,1,3-12H2
InChIKeyAFJYSRLUTABVTQ-UHFFFAOYSA-N
XLogP5.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The IUPAC name of 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane (CID 23405350) is 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane.
What is the SMILES notation for 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The canonical SMILES for 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane is C=COC12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The InChIKey is AFJYSRLUTABVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6O3/c1-2-28-17-10-13-7-14(11-17)9-16(8-13,12-17)18(19(21,22)23,20(24,25)26)29-15-5-3-4-6-27-15/h2,13-15H,1,3-12H2.
What are the key properties of 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane has a molecular weight of 428.41 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethenoxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane is sourced from PubChem (CID 23405350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).