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

C14H22O2 — CID 22281025

IUPAC2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane
SMILESC1=CC2CC1CC2CCCC1OCCCO1
InChIInChI=1S/C14H22O2/c1(4-14-15-7-2-8-16-14)3-12-9-11-5-6-13(12)10-11/h5-6,11-14H,1-4,7-10H2
InChIKeyXNRXYHCRZFCYEY-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.13
Rot. Bonds4

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

2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane (PubChem CID 22281025) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane
PubChem CID22281025
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane
SMILESC1=CC2CC1CC2CCCC1OCCCO1
InChIInChI=1S/C14H22O2/c1(4-14-15-7-2-8-16-14)3-12-9-11-5-6-13(12)10-11/h5-6,11-14H,1-4,7-10H2
InChIKeyXNRXYHCRZFCYEY-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane?
The IUPAC name of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane (CID 22281025) is 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane.
What is the SMILES notation for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane?
The canonical SMILES for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane is C1=CC2CC1CC2CCCC1OCCCO1.
What is the InChIKey of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane?
The InChIKey is XNRXYHCRZFCYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1(4-14-15-7-2-8-16-14)3-12-9-11-5-6-13(12)10-11/h5-6,11-14H,1-4,7-10H2.
What are the key properties of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane?
2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane has a molecular weight of 222.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane is sourced from PubChem (CID 22281025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).