2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane

C14H22O2 — CID 22281035

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane
SMILESCC1(CCC2CC3C=CC2C3)OCCCO1
InChIInChI=1S/C14H22O2/c1-14(15-7-2-8-16-14)6-5-13-10-11-3-4-12(13)9-11/h3-4,11-13H,2,5-10H2,1H3
InChIKeyCYBYQVBTQKUPCL-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.13
Rot. Bonds3

About 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane

2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane (PubChem CID 22281035) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane
PubChem CID22281035
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane
SMILESCC1(CCC2CC3C=CC2C3)OCCCO1
InChIInChI=1S/C14H22O2/c1-14(15-7-2-8-16-14)6-5-13-10-11-3-4-12(13)9-11/h3-4,11-13H,2,5-10H2,1H3
InChIKeyCYBYQVBTQKUPCL-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane (CID 22281035) is 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane is CC1(CCC2CC3C=CC2C3)OCCCO1.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane?
The InChIKey is CYBYQVBTQKUPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(15-7-2-8-16-14)6-5-13-10-11-3-4-12(13)9-11/h3-4,11-13H,2,5-10H2,1H3.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane?
2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane has a molecular weight of 222.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane is sourced from PubChem (CID 22281035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).