bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone

C26H30O17 — CID 175195831

IUPACbis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone
SMILESO=C(O)C1C2CCC(C(=O)O)(C2)C1(C(=O)O)C(=O)O.O=C(O)C1C2CCC(C(=O)O)(C2)C1(C(=O)O)C(=O)O.O=C1CCC1
InChIInChI=1S/2C11H12O8.C4H6O/c2*12-6(13)5-4-1-2-10(3-4,7(14)15)11(5,8(16)17)9(18)19;5-4-2-1-3-4/h2*4-5H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);1-3H2
InChIKeyYJASTVKVNWEBJM-UHFFFAOYSA-N
MW614.51 g/mol
LogP0.19
Rot. Bonds8

About bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone

bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone (PubChem CID 175195831) has the molecular formula C26H30O17 and a molecular weight of 614.51 g/mol. Its IUPAC name is bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone.

Molecular Properties

Compound Namebis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone
PubChem CID175195831
Molecular FormulaC26H30O17
Molecular Weight614.51 g/mol
Exact Mass614.15
IUPAC Namebis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone
SMILESO=C(O)C1C2CCC(C(=O)O)(C2)C1(C(=O)O)C(=O)O.O=C(O)C1C2CCC(C(=O)O)(C2)C1(C(=O)O)C(=O)O.O=C1CCC1
InChIInChI=1S/2C11H12O8.C4H6O/c2*12-6(13)5-4-1-2-10(3-4,7(14)15)11(5,8(16)17)9(18)19;5-4-2-1-3-4/h2*4-5H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);1-3H2
InChIKeyYJASTVKVNWEBJM-UHFFFAOYSA-N
XLogP0.19
TPSA315.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 50.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone?
The IUPAC name of bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone (CID 175195831) is bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone.
What is the SMILES notation for bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone?
The canonical SMILES for bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone is O=C(O)C1C2CCC(C(=O)O)(C2)C1(C(=O)O)C(=O)O.O=C(O)C1C2CCC(C(=O)O)(C2)C1(C(=O)O)C(=O)O.O=C1CCC1.
What is the InChIKey of bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone?
The InChIKey is YJASTVKVNWEBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O8.C4H6O/c2*12-6(13)5-4-1-2-10(3-4,7(14)15)11(5,8(16)17)9(18)19;5-4-2-1-3-4/h2*4-5H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);1-3H2.
What are the key properties of bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone?
bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone has a molecular weight of 614.51 g/mol, XLogP of 0.19, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bicyclo[2.2.1]heptane-1,2,2,3-tetracarboxylic acid);cyclobutanone is sourced from PubChem (CID 175195831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).