2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid

C8H8O6 — CID 175488521

IUPAC2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(O)C(=O)C(O)=CC(C(=O)O)=C1O
InChIInChI=1S/C8H8O6/c1-8(14)5(10)3(7(12)13)2-4(9)6(8)11/h2,9-10,14H,1H3,(H,12,13)
InChIKeyDWIHSDZUUFENKY-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.34
Rot. Bonds1

About 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid

2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 175488521) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID175488521
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(O)C(=O)C(O)=CC(C(=O)O)=C1O
InChIInChI=1S/C8H8O6/c1-8(14)5(10)3(7(12)13)2-4(9)6(8)11/h2,9-10,14H,1H3,(H,12,13)
InChIKeyDWIHSDZUUFENKY-UHFFFAOYSA-N
XLogP-0.34
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid (CID 175488521) is 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid is CC1(O)C(=O)C(O)=CC(C(=O)O)=C1O.
What is the InChIKey of 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is DWIHSDZUUFENKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c1-8(14)5(10)3(7(12)13)2-4(9)6(8)11/h2,9-10,14H,1H3,(H,12,13).
What are the key properties of 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -0.34, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 175488521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).