5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

C11H12O6 — CID 66755657

IUPAC5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(=O)C1C(C(=O)O)=CC=C(O)C1(O)C(C)=O
InChIInChI=1S/C11H12O6/c1-5(12)9-7(10(15)16)3-4-8(14)11(9,17)6(2)13/h3-4,9,14,17H,1-2H3,(H,15,16)
InChIKeyLTKLUCIBSOFCLW-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.02
Rot. Bonds3

About 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 66755657) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID66755657
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(=O)C1C(C(=O)O)=CC=C(O)C1(O)C(C)=O
InChIInChI=1S/C11H12O6/c1-5(12)9-7(10(15)16)3-4-8(14)11(9,17)6(2)13/h3-4,9,14,17H,1-2H3,(H,15,16)
InChIKeyLTKLUCIBSOFCLW-UHFFFAOYSA-N
XLogP-0.02
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (CID 66755657) is 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is CC(=O)C1C(C(=O)O)=CC=C(O)C1(O)C(C)=O.
What is the InChIKey of 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is LTKLUCIBSOFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-5(12)9-7(10(15)16)3-4-8(14)11(9,17)6(2)13/h3-4,9,14,17H,1-2H3,(H,15,16).
What are the key properties of 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 240.21 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 66755657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).