6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid

C12H12O4 — CID 24972839

IUPAC6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid
SMILESCc1cc(C)c2c(c1)CC(C(=O)O)C(=O)O2
InChIInChI=1S/C12H12O4/c1-6-3-7(2)10-8(4-6)5-9(11(13)14)12(15)16-10/h3-4,9H,5H2,1-2H3,(H,13,14)
InChIKeyAOTDZJXOIMHZES-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.47
Rot. Bonds1

About 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid

6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid (PubChem CID 24972839) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid
PubChem CID24972839
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid
SMILESCc1cc(C)c2c(c1)CC(C(=O)O)C(=O)O2
InChIInChI=1S/C12H12O4/c1-6-3-7(2)10-8(4-6)5-9(11(13)14)12(15)16-10/h3-4,9H,5H2,1-2H3,(H,13,14)
InChIKeyAOTDZJXOIMHZES-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid (CID 24972839) is 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid is Cc1cc(C)c2c(c1)CC(C(=O)O)C(=O)O2.
What is the InChIKey of 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid?
The InChIKey is AOTDZJXOIMHZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-6-3-7(2)10-8(4-6)5-9(11(13)14)12(15)16-10/h3-4,9H,5H2,1-2H3,(H,13,14).
What are the key properties of 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid?
6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 24972839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).