2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid

C12H12O4 — CID 11746130

IUPAC2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C12H12O4/c1-12(2)6-9(13)8-5-7(11(14)15)3-4-10(8)16-12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyPTOMGSWLGSRLCK-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.13
Rot. Bonds1

About 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid

2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid (PubChem CID 11746130) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid
PubChem CID11746130
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C12H12O4/c1-12(2)6-9(13)8-5-7(11(14)15)3-4-10(8)16-12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyPTOMGSWLGSRLCK-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid (CID 11746130) is 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid is CC1(C)CC(=O)c2cc(C(=O)O)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid?
The InChIKey is PTOMGSWLGSRLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-12(2)6-9(13)8-5-7(11(14)15)3-4-10(8)16-12/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid?
2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid is sourced from PubChem (CID 11746130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).