4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one

C10H12O2 — CID 22342326

IUPAC4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1OCCC2C3C=CC(C3)C12
InChIInChI=1S/C10H12O2/c11-10-9-7-2-1-6(5-7)8(9)3-4-12-10/h1-2,6-9H,3-5H2
InChIKeyQNSMRPGTIDIGLR-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.37
Rot. Bonds

About 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one

4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 22342326) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID22342326
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1OCCC2C3C=CC(C3)C12
InChIInChI=1S/C10H12O2/c11-10-9-7-2-1-6(5-7)8(9)3-4-12-10/h1-2,6-9H,3-5H2
InChIKeyQNSMRPGTIDIGLR-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.37
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 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one (CID 22342326) is 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one is O=C1OCCC2C3C=CC(C3)C12.
What is the InChIKey of 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is QNSMRPGTIDIGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-10-9-7-2-1-6(5-7)8(9)3-4-12-10/h1-2,6-9H,3-5H2.
What are the key properties of 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one has a molecular weight of 164.20 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 22342326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).