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

C13H20O2 — CID 23560948

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane
SMILESC1=CC2CC1CC2CCC1OCCCO1
InChIInChI=1S/C13H20O2/c1-6-14-13(15-7-1)5-4-12-9-10-2-3-11(12)8-10/h2-3,10-13H,1,4-9H2
InChIKeyXKSOOCCPLBAFFH-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.74
Rot. Bonds3

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

2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane (PubChem CID 23560948) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane
PubChem CID23560948
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane
SMILESC1=CC2CC1CC2CCC1OCCCO1
InChIInChI=1S/C13H20O2/c1-6-14-13(15-7-1)5-4-12-9-10-2-3-11(12)8-10/h2-3,10-13H,1,4-9H2
InChIKeyXKSOOCCPLBAFFH-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxan]-2'-one
CID 380688
2'-(3-Cyclohexen-1-yl)spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxane]
CID 107116
5-Norbornene-2-carboxaldehyde dimethyl acetal
CID 20707338
2-Methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895236
2'-Bicyclo(2.2.1)hept-5-en-2-ylspiro(bicyclo(2.2.1)hept-5-ene-2,5'-(1,3)dioxane)
CID 107174
5-[2-(1-Ethoxyethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene
CID 22320018
6-(2-Bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane
CID 59310450
6-(2-Bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane
CID 59310475
(1'R)-2,2-dimethyl-6'-methylidenespiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134857329
2-Propan-2-ylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134879078
2,2-Dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895169
3-(5-Norbornen-2-yl)-2,4-dioxaspiro(5.5)undec-8-ene
CID 44153096

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane (CID 23560948) is 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane is C1=CC2CC1CC2CCC1OCCCO1.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane?
The InChIKey is XKSOOCCPLBAFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-6-14-13(15-7-1)5-4-12-9-10-2-3-11(12)8-10/h2-3,10-13H,1,4-9H2.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane?
2-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane has a molecular weight of 208.30 g/mol, XLogP of 2.74, 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]-1,3-dioxane is sourced from PubChem (CID 23560948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).