5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid

C12H14O6 — CID 140639193

IUPAC5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid
SMILESO=CC1C(C=O)C2CCC1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C12H14O6/c13-3-7-5-1-2-6(8(7)4-14)10(12(17)18)9(5)11(15)16/h3-10H,1-2H2,(H,15,16)(H,17,18)
InChIKeyCELAGIABIHZOGB-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.06
Rot. Bonds4

About 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid

5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid (PubChem CID 140639193) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid
PubChem CID140639193
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid
SMILESO=CC1C(C=O)C2CCC1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C12H14O6/c13-3-7-5-1-2-6(8(7)4-14)10(12(17)18)9(5)11(15)16/h3-10H,1-2H2,(H,15,16)(H,17,18)
InChIKeyCELAGIABIHZOGB-UHFFFAOYSA-N
XLogP0.06
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 88911426
3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22620607
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid
CID 51412344
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
(1R,2S,5S,6R)-2-aminobicyclo[3.1.0]hexane-6-carboxylic acid
CID 170915271
2,5-bis(ethenyl)-4-formyloxolane-3-carboxylic acid
CID 58193706
(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124871709
(1R,2R,3S,4R,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124769571

Frequently Asked Questions

What is the IUPAC name of 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The IUPAC name of 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid (CID 140639193) is 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid.
What is the SMILES notation for 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The canonical SMILES for 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid is O=CC1C(C=O)C2CCC1C(C(=O)O)C2C(=O)O.
What is the InChIKey of 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The InChIKey is CELAGIABIHZOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c13-3-7-5-1-2-6(8(7)4-14)10(12(17)18)9(5)11(15)16/h3-10H,1-2H2,(H,15,16)(H,17,18).
What are the key properties of 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid?
5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid is sourced from PubChem (CID 140639193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).