9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid

C11H14O5 — CID 91401629

IUPAC9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
SMILESO=C(O)C12CCCC(C(=O)O)(CCC1)C2=O
InChIInChI=1S/C11H14O5/c12-7-10(8(13)14)3-1-4-11(7,9(15)16)6-2-5-10/h1-6H2,(H,13,14)(H,15,16)
InChIKeyWGFNJINOZJSXKU-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.07
Rot. Bonds2

About 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid

9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid (PubChem CID 91401629) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
PubChem CID91401629
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
SMILESO=C(O)C12CCCC(C(=O)O)(CCC1)C2=O
InChIInChI=1S/C11H14O5/c12-7-10(8(13)14)3-1-4-11(7,9(15)16)6-2-5-10/h1-6H2,(H,13,14)(H,15,16)
InChIKeyWGFNJINOZJSXKU-UHFFFAOYSA-N
XLogP1.07
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 55265399
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-(3-oxo-1,2-oxazol-5-yl)cyclobutane-1-carboxylic acid
CID 83856615
1-(2-iodophenyl)cyclobutane-1-carboxylic acid
CID 86712326
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
CID 117114345
1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid
CID 91505237
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
1-(thiatriazol-5-yl)cyclobutane-1-carboxylic acid
CID 116985776
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
1-(4-anilinophenyl)cyclobutane-1-carboxylic acid
CID 82537404

Frequently Asked Questions

What is the IUPAC name of 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid?
The IUPAC name of 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid (CID 91401629) is 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid.
What is the SMILES notation for 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid?
The canonical SMILES for 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid is O=C(O)C12CCCC(C(=O)O)(CCC1)C2=O.
What is the InChIKey of 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid?
The InChIKey is WGFNJINOZJSXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c12-7-10(8(13)14)3-1-4-11(7,9(15)16)6-2-5-10/h1-6H2,(H,13,14)(H,15,16).
What are the key properties of 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid?
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid is sourced from PubChem (CID 91401629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).