3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid

C10H14O3 — CID 12882556

IUPAC3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid
SMILESO=C(O)C1CC(=O)C2CCCCC12
InChIInChI=1S/C10H14O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h6-8H,1-5H2,(H,12,13)
InChIKeyMNNHHMHQTOCDBT-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

About 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid

3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid (PubChem CID 12882556) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid.

Molecular Properties

Compound Name3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid
PubChem CID12882556
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid
SMILESO=C(O)C1CC(=O)C2CCCCC12
InChIInChI=1S/C10H14O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h6-8H,1-5H2,(H,12,13)
InChIKeyMNNHHMHQTOCDBT-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-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

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid?
The IUPAC name of 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid (CID 12882556) is 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid.
What is the SMILES notation for 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid?
The canonical SMILES for 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid is O=C(O)C1CC(=O)C2CCCCC12.
What is the InChIKey of 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid?
The InChIKey is MNNHHMHQTOCDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h6-8H,1-5H2,(H,12,13).
What are the key properties of 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid?
3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid is sourced from PubChem (CID 12882556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).