bicyclo[2.2.2]octane-1,4-dicarboxylic acid

C10H14O4 — CID 607709

IUPACbicyclo[2.2.2]octane-1,4-dicarboxylic acid
SMILESO=C(O)C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKeyKVOACUMJSXEJQT-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds2

About bicyclo[2.2.2]octane-1,4-dicarboxylic acid

bicyclo[2.2.2]octane-1,4-dicarboxylic acid (PubChem CID 607709) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is bicyclo[2.2.2]octane-1,4-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[2.2.2]octane-1,4-dicarboxylic acid
PubChem CID607709
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namebicyclo[2.2.2]octane-1,4-dicarboxylic acid
SMILESO=C(O)C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKeyKVOACUMJSXEJQT-UHFFFAOYSA-N
XLogP1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octane-1,4-dicarboxylic acid?
The IUPAC name of bicyclo[2.2.2]octane-1,4-dicarboxylic acid (CID 607709) is bicyclo[2.2.2]octane-1,4-dicarboxylic acid.
What is the SMILES notation for bicyclo[2.2.2]octane-1,4-dicarboxylic acid?
The canonical SMILES for bicyclo[2.2.2]octane-1,4-dicarboxylic acid is O=C(O)C12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of bicyclo[2.2.2]octane-1,4-dicarboxylic acid?
The InChIKey is KVOACUMJSXEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14).
What are the key properties of bicyclo[2.2.2]octane-1,4-dicarboxylic acid?
bicyclo[2.2.2]octane-1,4-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octane-1,4-dicarboxylic acid is sourced from PubChem (CID 607709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).