7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid

C11H14O3 — CID 121221612

IUPAC7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid
SMILESCC1=CCC(C(=O)O)C2C(=O)CCC12
InChIInChI=1S/C11H14O3/c1-6-2-3-8(11(13)14)10-7(6)4-5-9(10)12/h2,7-8,10H,3-5H2,1H3,(H,13,14)
InChIKeyBBVLMPMHBJJOLC-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.63
Rot. Bonds1

About 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid

7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid (PubChem CID 121221612) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid
PubChem CID121221612
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid
SMILESCC1=CCC(C(=O)O)C2C(=O)CCC12
InChIInChI=1S/C11H14O3/c1-6-2-3-8(11(13)14)10-7(6)4-5-9(10)12/h2,7-8,10H,3-5H2,1H3,(H,13,14)
InChIKeyBBVLMPMHBJJOLC-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid?
The IUPAC name of 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid (CID 121221612) is 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid.
What is the SMILES notation for 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid?
The canonical SMILES for 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid is CC1=CCC(C(=O)O)C2C(=O)CCC12.
What is the InChIKey of 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid?
The InChIKey is BBVLMPMHBJJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-2-3-8(11(13)14)10-7(6)4-5-9(10)12/h2,7-8,10H,3-5H2,1H3,(H,13,14).
What are the key properties of 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid?
7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid is sourced from PubChem (CID 121221612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).