4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid

C14H16O3 — CID 2752927

IUPAC4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid
SMILESCc1c(C)c(C)c2c(c1C)C(=O)CC2C(=O)O
InChIInChI=1S/C14H16O3/c1-6-7(2)9(4)13-11(15)5-10(14(16)17)12(13)8(6)3/h10H,5H2,1-4H3,(H,16,17)
InChIKeyXJQGZBYITZDJTQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.67
Rot. Bonds1

About 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid

4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid (PubChem CID 2752927) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid
PubChem CID2752927
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid
SMILESCc1c(C)c(C)c2c(c1C)C(=O)CC2C(=O)O
InChIInChI=1S/C14H16O3/c1-6-7(2)9(4)13-11(15)5-10(14(16)17)12(13)8(6)3/h10H,5H2,1-4H3,(H,16,17)
InChIKeyXJQGZBYITZDJTQ-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The IUPAC name of 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid (CID 2752927) is 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The canonical SMILES for 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid is Cc1c(C)c(C)c2c(c1C)C(=O)CC2C(=O)O.
What is the InChIKey of 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The InChIKey is XJQGZBYITZDJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-6-7(2)9(4)13-11(15)5-10(14(16)17)12(13)8(6)3/h10H,5H2,1-4H3,(H,16,17).
What are the key properties of 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid?
4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetramethyl-3-oxo-1,2-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 2752927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).