bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid

C12H14O8 — CID 90218810

IUPACbicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C2(C(=O)O)CC1CC2C(=O)O
InChIInChI=1S/C12H14O8/c13-8(14)5-2-7(10(17)18)12(11(19)20)3-4(5)1-6(12)9(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyTXQAMNGEFABSID-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.03
Rot. Bonds4

About bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid

bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid (PubChem CID 90218810) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid.

Molecular Properties

Compound Namebicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid
PubChem CID90218810
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Namebicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C2(C(=O)O)CC1CC2C(=O)O
InChIInChI=1S/C12H14O8/c13-8(14)5-2-7(10(17)18)12(11(19)20)3-4(5)1-6(12)9(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyTXQAMNGEFABSID-UHFFFAOYSA-N
XLogP-0.03
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid?
The IUPAC name of bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid (CID 90218810) is bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid.
What is the SMILES notation for bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid?
The canonical SMILES for bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid is O=C(O)C1CC(C(=O)O)C2(C(=O)O)CC1CC2C(=O)O.
What is the InChIKey of bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid?
The InChIKey is TXQAMNGEFABSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8/c13-8(14)5-2-7(10(17)18)12(11(19)20)3-4(5)1-6(12)9(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid?
bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid has a molecular weight of 286.24 g/mol, XLogP of -0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid is sourced from PubChem (CID 90218810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).