8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid

C12H12O5 — CID 57422163

IUPAC8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid
SMILESCC1(C)Cc2ccc(C(=O)O)c(O)c2C(=O)O1
InChIInChI=1S/C12H12O5/c1-12(2)5-6-3-4-7(10(14)15)9(13)8(6)11(16)17-12/h3-4,13H,5H2,1-2H3,(H,14,15)
InChIKeyVEALYHQRXGVZGI-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.58
Rot. Bonds1

About 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid

8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid (PubChem CID 57422163) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid
PubChem CID57422163
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid
SMILESCC1(C)Cc2ccc(C(=O)O)c(O)c2C(=O)O1
InChIInChI=1S/C12H12O5/c1-12(2)5-6-3-4-7(10(14)15)9(13)8(6)11(16)17-12/h3-4,13H,5H2,1-2H3,(H,14,15)
InChIKeyVEALYHQRXGVZGI-UHFFFAOYSA-N
XLogP1.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid?
The IUPAC name of 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid (CID 57422163) is 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid.
What is the SMILES notation for 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid?
The canonical SMILES for 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid is CC1(C)Cc2ccc(C(=O)O)c(O)c2C(=O)O1.
What is the InChIKey of 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid?
The InChIKey is VEALYHQRXGVZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-12(2)5-6-3-4-7(10(14)15)9(13)8(6)11(16)17-12/h3-4,13H,5H2,1-2H3,(H,14,15).
What are the key properties of 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid?
8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid is sourced from PubChem (CID 57422163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).