2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane

C12H18O2 — CID 22281028

IUPAC2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane
SMILESC1=CC2CC1CC2CC1OCCCO1
InChIInChI=1S/C12H18O2/c1-4-13-12(14-5-1)8-11-7-9-2-3-10(11)6-9/h2-3,9-12H,1,4-8H2
InChIKeyBKDBJMQOJRIZQG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.35
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane

2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane (PubChem CID 22281028) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane
PubChem CID22281028
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane
SMILESC1=CC2CC1CC2CC1OCCCO1
InChIInChI=1S/C12H18O2/c1-4-13-12(14-5-1)8-11-7-9-2-3-10(11)6-9/h2-3,9-12H,1,4-8H2
InChIKeyBKDBJMQOJRIZQG-UHFFFAOYSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane (CID 22281028) is 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane is C1=CC2CC1CC2CC1OCCCO1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane?
The InChIKey is BKDBJMQOJRIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-13-12(14-5-1)8-11-7-9-2-3-10(11)6-9/h2-3,9-12H,1,4-8H2.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane?
2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane has a molecular weight of 194.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane is sourced from PubChem (CID 22281028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).