13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene

C12H18O — CID 15716524

IUPAC13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene
SMILESC1CCCC2=C(CC1)C1CCC2O1
InChIInChI=1S/C12H18O/c1-2-4-6-10-9(5-3-1)11-7-8-12(10)13-11/h11-12H,1-8H2
InChIKeyXLOPODWUJGKXKF-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.20
Rot. Bonds

About 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene

13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene (PubChem CID 15716524) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene.

Molecular Properties

Compound Name13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene
PubChem CID15716524
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene
SMILESC1CCCC2=C(CC1)C1CCC2O1
InChIInChI=1S/C12H18O/c1-2-4-6-10-9(5-3-1)11-7-8-12(10)13-11/h11-12H,1-8H2
InChIKeyXLOPODWUJGKXKF-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene?
The IUPAC name of 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene (CID 15716524) is 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene.
What is the SMILES notation for 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene?
The canonical SMILES for 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene is C1CCCC2=C(CC1)C1CCC2O1.
What is the InChIKey of 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene?
The InChIKey is XLOPODWUJGKXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-4-6-10-9(5-3-1)11-7-8-12(10)13-11/h11-12H,1-8H2.
What are the key properties of 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene?
13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene has a molecular weight of 178.27 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene is sourced from PubChem (CID 15716524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).