2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane

C17H28O2 — CID 22281033

IUPAC2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane
SMILESC1=CC2CC1CC2CCCCCCC1OCCCO1
InChIInChI=1S/C17H28O2/c1(2-4-7-17-18-10-5-11-19-17)3-6-15-12-14-8-9-16(15)13-14/h8-9,14-17H,1-7,10-13H2
InChIKeyCAUNJCINZHBDMY-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.30
Rot. Bonds7

About 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane

2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane (PubChem CID 22281033) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane
PubChem CID22281033
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane
SMILESC1=CC2CC1CC2CCCCCCC1OCCCO1
InChIInChI=1S/C17H28O2/c1(2-4-7-17-18-10-5-11-19-17)3-6-15-12-14-8-9-16(15)13-14/h8-9,14-17H,1-7,10-13H2
InChIKeyCAUNJCINZHBDMY-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane?
The IUPAC name of 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane (CID 22281033) is 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane.
What is the SMILES notation for 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane?
The canonical SMILES for 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane is C1=CC2CC1CC2CCCCCCC1OCCCO1.
What is the InChIKey of 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane?
The InChIKey is CAUNJCINZHBDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1(2-4-7-17-18-10-5-11-19-17)3-6-15-12-14-8-9-16(15)13-14/h8-9,14-17H,1-7,10-13H2.
What are the key properties of 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane?
2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane has a molecular weight of 264.41 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane is sourced from PubChem (CID 22281033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).