3-(1-adamantyl)dioxane

C14H22O2 — CID 87919766

IUPAC3-(1-adamantyl)dioxane
SMILESC1COOC(C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C14H22O2/c1-2-13(16-15-3-1)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2
InChIKeyIELOXHHBOXBUMN-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.31
Rot. Bonds1

About 3-(1-adamantyl)dioxane

3-(1-adamantyl)dioxane (PubChem CID 87919766) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1-adamantyl)dioxane.

Molecular Properties

Compound Name3-(1-adamantyl)dioxane
PubChem CID87919766
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-(1-adamantyl)dioxane
SMILESC1COOC(C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C14H22O2/c1-2-13(16-15-3-1)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2
InChIKeyIELOXHHBOXBUMN-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)dioxane?
The IUPAC name of 3-(1-adamantyl)dioxane (CID 87919766) is 3-(1-adamantyl)dioxane.
What is the SMILES notation for 3-(1-adamantyl)dioxane?
The canonical SMILES for 3-(1-adamantyl)dioxane is C1COOC(C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 3-(1-adamantyl)dioxane?
The InChIKey is IELOXHHBOXBUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-13(16-15-3-1)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2.
What are the key properties of 3-(1-adamantyl)dioxane?
3-(1-adamantyl)dioxane has a molecular weight of 222.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)dioxane is sourced from PubChem (CID 87919766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).