tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid

C12H14O4 — CID 23318526

IUPACtricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid
SMILESO=C(O)C1=C2CC(C1)C1CCC(C(=O)O)C21
InChIInChI=1S/C12H14O4/c13-11(14)7-2-1-6-5-3-8(10(6)7)9(4-5)12(15)16/h5-7,10H,1-4H2,(H,13,14)(H,15,16)
InChIKeyKCEOOKUAVKIMJC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.52
Rot. Bonds2

About tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid

tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid (PubChem CID 23318526) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid.

Molecular Properties

Compound Nametricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid
PubChem CID23318526
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nametricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid
SMILESO=C(O)C1=C2CC(C1)C1CCC(C(=O)O)C21
InChIInChI=1S/C12H14O4/c13-11(14)7-2-1-6-5-3-8(10(6)7)9(4-5)12(15)16/h5-7,10H,1-4H2,(H,13,14)(H,15,16)
InChIKeyKCEOOKUAVKIMJC-UHFFFAOYSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid?
The IUPAC name of tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid (CID 23318526) is tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid.
What is the SMILES notation for tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid?
The canonical SMILES for tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid is O=C(O)C1=C2CC(C1)C1CCC(C(=O)O)C21.
What is the InChIKey of tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid?
The InChIKey is KCEOOKUAVKIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-11(14)7-2-1-6-5-3-8(10(6)7)9(4-5)12(15)16/h5-7,10H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid?
tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 23318526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).