6-oxobicyclo[3.2.1]octane-1-carboxylic acid

C9H12O3 — CID 12504898

IUPAC6-oxobicyclo[3.2.1]octane-1-carboxylic acid
SMILESO=C1CC2(C(=O)O)CCCC1C2
InChIInChI=1S/C9H12O3/c10-7-5-9(8(11)12)3-1-2-6(7)4-9/h6H,1-5H2,(H,11,12)
InChIKeyBTBSDNOSFKRCOH-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.22
Rot. Bonds1

About 6-oxobicyclo[3.2.1]octane-1-carboxylic acid

6-oxobicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 12504898) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-oxobicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name6-oxobicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID12504898
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-oxobicyclo[3.2.1]octane-1-carboxylic acid
SMILESO=C1CC2(C(=O)O)CCCC1C2
InChIInChI=1S/C9H12O3/c10-7-5-9(8(11)12)3-1-2-6(7)4-9/h6H,1-5H2,(H,11,12)
InChIKeyBTBSDNOSFKRCOH-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-oxobicyclo[3.2.1]octane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bicyclo[3.2.2]nonane-1-carboxylic acid
CID 12757493
3-hydroxy-3-methylbicyclo[3.3.1]nonane-1-carboxylic acid
CID 130311004
(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid
CID 90772732
5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162970725
(1R,2S,6S,9S)-2,6-dimethyltricyclo[7.2.1.01,6]dodecan-8-one
CID 10536289
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
CID 13022294
cis-(1S,2R)-1,2-dimethyl-4-oxocyclopentane-1,2-dicarboxylic acid
CID 67620806
(1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 46919313
methyl 4-oxobicyclo[3.2.1]octane-1-carboxylate
CID 12729447
2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid
CID 141297338

Frequently Asked Questions

What is the IUPAC name of 6-oxobicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of 6-oxobicyclo[3.2.1]octane-1-carboxylic acid (CID 12504898) is 6-oxobicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for 6-oxobicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for 6-oxobicyclo[3.2.1]octane-1-carboxylic acid is O=C1CC2(C(=O)O)CCCC1C2.
What is the InChIKey of 6-oxobicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is BTBSDNOSFKRCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-5-9(8(11)12)3-1-2-6(7)4-9/h6H,1-5H2,(H,11,12).
What are the key properties of 6-oxobicyclo[3.2.1]octane-1-carboxylic acid?
6-oxobicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxobicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 12504898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).