tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid

C13H14O4 — CID 12857931

IUPACtricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C23CC=CCC21CC=CC3
InChIInChI=1S/C13H14O4/c14-9(15)13(10(16)17)11-5-1-2-6-12(11,13)8-4-3-7-11/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyHKWATWKPRZGWOA-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.83
Rot. Bonds2

About tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid

tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid (PubChem CID 12857931) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid.

Molecular Properties

Compound Nametricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid
PubChem CID12857931
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nametricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C23CC=CCC21CC=CC3
InChIInChI=1S/C13H14O4/c14-9(15)13(10(16)17)11-5-1-2-6-12(11,13)8-4-3-7-11/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyHKWATWKPRZGWOA-UHFFFAOYSA-N
XLogP1.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid?
The IUPAC name of tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid (CID 12857931) is tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid.
What is the SMILES notation for tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid?
The canonical SMILES for tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid is O=C(O)C1(C(=O)O)C23CC=CCC21CC=CC3.
What is the InChIKey of tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid?
The InChIKey is HKWATWKPRZGWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-9(15)13(10(16)17)11-5-1-2-6-12(11,13)8-4-3-7-11/h1-4H,5-8H2,(H,14,15)(H,16,17).
What are the key properties of tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid?
tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid is sourced from PubChem (CID 12857931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).