4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid

C13H12O4 — CID 21423673

IUPAC4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid
SMILESCc1ccc2c(=O)oc(C(=O)O)c(C)c2c1C
InChIInChI=1S/C13H12O4/c1-6-4-5-9-10(7(6)2)8(3)11(12(14)15)17-13(9)16/h4-5H,1-3H3,(H,14,15)
InChIKeyFQZWYJRICOPFIK-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.42
Rot. Bonds1

About 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid

4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid (PubChem CID 21423673) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid
PubChem CID21423673
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid
SMILESCc1ccc2c(=O)oc(C(=O)O)c(C)c2c1C
InChIInChI=1S/C13H12O4/c1-6-4-5-9-10(7(6)2)8(3)11(12(14)15)17-13(9)16/h4-5H,1-3H3,(H,14,15)
InChIKeyFQZWYJRICOPFIK-UHFFFAOYSA-N
XLogP2.42
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
CID 24847680
4-fluoro-3-hydroxy-7,8-dimethylbenzo[c]chromen-6-one
CID 167637191
4-(methoxymethyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68711320
4-ethenyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 68713889
4-methoxy-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 141073028
3,6,7-trimethyl-1H-indole-2-carboxylic acid
CID 21239696
6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231247
2-(2-bromo-6,7-dimethyl-1-benzofuran-3-yl)acetic acid
CID 4736828
6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231346
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid (CID 21423673) is 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid is Cc1ccc2c(=O)oc(C(=O)O)c(C)c2c1C.
What is the InChIKey of 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid?
The InChIKey is FQZWYJRICOPFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-6-4-5-9-10(7(6)2)8(3)11(12(14)15)17-13(9)16/h4-5H,1-3H3,(H,14,15).
What are the key properties of 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid?
4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 21423673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).