(1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid

C9H12O3 — CID 130861941

IUPAC(1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C1C[C@H]2CC[C@@H]1C[C@H]2C(=O)O
InChIInChI=1S/C9H12O3/c10-8-4-5-1-2-6(8)3-7(5)9(11)12/h5-7H,1-4H2,(H,11,12)/t5-,6-,7-/m1/s1
InChIKeyVEIXZWOLIRWSDW-FSDSQADBSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

About (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid

(1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 130861941) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID130861941
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C1C[C@H]2CC[C@@H]1C[C@H]2C(=O)O
InChIInChI=1S/C9H12O3/c10-8-4-5-1-2-6(8)3-7(5)9(11)12/h5-7H,1-4H2,(H,11,12)/t5-,6-,7-/m1/s1
InChIKeyVEIXZWOLIRWSDW-FSDSQADBSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid (CID 130861941) is (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid is O=C1C[C@H]2CC[C@@H]1C[C@H]2C(=O)O.
What is the InChIKey of (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VEIXZWOLIRWSDW-FSDSQADBSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-4-5-1-2-6(8)3-7(5)9(11)12/h5-7H,1-4H2,(H,11,12)/t5-,6-,7-/m1/s1.
What are the key properties of (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
(1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 130861941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).