tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid

C11H12O2 — CID 118632672

IUPACtricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid
SMILESO=C(O)C1=CC2C3C=CC(C3)C2C1
InChIInChI=1S/C11H12O2/c12-11(13)8-4-9-6-1-2-7(3-6)10(9)5-8/h1-2,4,6-7,9-10H,3,5H2,(H,12,13)
InChIKeyGSGDBVFFMYVAIM-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.84
Rot. Bonds1

About tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid

tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid (PubChem CID 118632672) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid.

Molecular Properties

Compound Nametricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid
PubChem CID118632672
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Nametricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid
SMILESO=C(O)C1=CC2C3C=CC(C3)C2C1
InChIInChI=1S/C11H12O2/c12-11(13)8-4-9-6-1-2-7(3-6)10(9)5-8/h1-2,4,6-7,9-10H,3,5H2,(H,12,13)
InChIKeyGSGDBVFFMYVAIM-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid?
The IUPAC name of tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid (CID 118632672) is tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid.
What is the SMILES notation for tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid?
The canonical SMILES for tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid is O=C(O)C1=CC2C3C=CC(C3)C2C1.
What is the InChIKey of tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid?
The InChIKey is GSGDBVFFMYVAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-11(13)8-4-9-6-1-2-7(3-6)10(9)5-8/h1-2,4,6-7,9-10H,3,5H2,(H,12,13).
What are the key properties of tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid?
tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid has a molecular weight of 176.22 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid is sourced from PubChem (CID 118632672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).