2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane

C14H24O2 — CID 139405944

IUPAC2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane
SMILESC1COC(CC2CCC3CCCC2C3)OC1
InChIInChI=1S/C14H24O2/c1-3-11-5-6-13(12(4-1)9-11)10-14-15-7-2-8-16-14/h11-14H,1-10H2
InChIKeyBPFAKPUIXUFAIJ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.36
Rot. Bonds2

About 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane

2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane (PubChem CID 139405944) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane
PubChem CID139405944
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane
SMILESC1COC(CC2CCC3CCCC2C3)OC1
InChIInChI=1S/C14H24O2/c1-3-11-5-6-13(12(4-1)9-11)10-14-15-7-2-8-16-14/h11-14H,1-10H2
InChIKeyBPFAKPUIXUFAIJ-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane?
The IUPAC name of 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane (CID 139405944) is 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane.
What is the SMILES notation for 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane?
The canonical SMILES for 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane is C1COC(CC2CCC3CCCC2C3)OC1.
What is the InChIKey of 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane?
The InChIKey is BPFAKPUIXUFAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-11-5-6-13(12(4-1)9-11)10-14-15-7-2-8-16-14/h11-14H,1-10H2.
What are the key properties of 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane?
2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane has a molecular weight of 224.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[3.3.1]nonanylmethyl)-1,3-dioxane is sourced from PubChem (CID 139405944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).