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

C14H22O3 — CID 21343810

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane
SMILESC1=CC2CC1CC2COCCC1OCCCO1
InChIInChI=1S/C14H22O3/c1-5-16-14(17-6-1)4-7-15-10-13-9-11-2-3-12(13)8-11/h2-3,11-14H,1,4-10H2
InChIKeyLQNGXVLSKRSECJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.37
Rot. Bonds5

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

2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane (PubChem CID 21343810) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane
PubChem CID21343810
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane
SMILESC1=CC2CC1CC2COCCC1OCCCO1
InChIInChI=1S/C14H22O3/c1-5-16-14(17-6-1)4-7-15-10-13-9-11-2-3-12(13)8-11/h2-3,11-14H,1,4-10H2
InChIKeyLQNGXVLSKRSECJ-UHFFFAOYSA-N
XLogP2.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-enylmethoxy)ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane (CID 21343810) is 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane is C1=CC2CC1CC2COCCC1OCCCO1.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane?
The InChIKey is LQNGXVLSKRSECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-16-14(17-6-1)4-7-15-10-13-9-11-2-3-12(13)8-11/h2-3,11-14H,1,4-10H2.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane?
2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane has a molecular weight of 238.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl]-1,3-dioxane is sourced from PubChem (CID 21343810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).