3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid

C9H8O5 — CID 130407910

IUPAC3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)O
InChIInChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12)
InChIKeyKEEYDIDBXUKLPH-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.46
Rot. Bonds1

About 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid

3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 130407910) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID130407910
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)O
InChIInChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12)
InChIKeyKEEYDIDBXUKLPH-UHFFFAOYSA-N
XLogP0.46
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid (CID 130407910) is 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid is Cc1cc(=O)c(O)c(O)cc1C(=O)O.
What is the InChIKey of 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is KEEYDIDBXUKLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12).
What are the key properties of 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 130407910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).