5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C11H12O2 — CID 13395490

IUPAC5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1=CC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C11H12O2/c1-13-9-5-8(12)10-6-2-3-7(4-6)11(9)10/h2-3,5-7,10-11H,4H2,1H3
InChIKeyVVHLQACKNUGGQX-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.54
Rot. Bonds1

About 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 13395490) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID13395490
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1=CC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C11H12O2/c1-13-9-5-8(12)10-6-2-3-7(4-6)11(9)10/h2-3,5-7,10-11H,4H2,1H3
InChIKeyVVHLQACKNUGGQX-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.54
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 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 13395490) is 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is COC1=CC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is VVHLQACKNUGGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-13-9-5-8(12)10-6-2-3-7(4-6)11(9)10/h2-3,5-7,10-11H,4H2,1H3.
What are the key properties of 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 176.21 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 13395490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).