6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid

C10H14O3 — CID 83817122

IUPAC6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid
SMILESO=C1CCC2(C(=O)O)CCCC2C1
InChIInChI=1S/C10H14O3/c11-8-3-5-10(9(12)13)4-1-2-7(10)6-8/h7H,1-6H2,(H,12,13)
InChIKeyPSINJGYRAIKJBP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.61
Rot. Bonds1

About 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid

6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid (PubChem CID 83817122) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid
PubChem CID83817122
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid
SMILESO=C1CCC2(C(=O)O)CCCC2C1
InChIInChI=1S/C10H14O3/c11-8-3-5-10(9(12)13)4-1-2-7(10)6-8/h7H,1-6H2,(H,12,13)
InChIKeyPSINJGYRAIKJBP-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid?
The IUPAC name of 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid (CID 83817122) is 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid.
What is the SMILES notation for 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid?
The canonical SMILES for 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid is O=C1CCC2(C(=O)O)CCCC2C1.
What is the InChIKey of 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid?
The InChIKey is PSINJGYRAIKJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-8-3-5-10(9(12)13)4-1-2-7(10)6-8/h7H,1-6H2,(H,12,13).
What are the key properties of 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid?
6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid is sourced from PubChem (CID 83817122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).