3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate

C8H6O6-2 — CID 24856369

IUPAC3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate
SMILESO=C([O-])C1=CC(O)(C(=O)[O-])C(O)C=C1
InChIInChI=1S/C8H8O6/c9-5-2-1-4(6(10)11)3-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2
InChIKeyWXVIKPGJIGOAFS-UHFFFAOYSA-L
MW198.13 g/mol
LogP-3.93
Rot. Bonds2

About 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate

3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate (PubChem CID 24856369) has the molecular formula C8H6O6-2 and a molecular weight of 198.13 g/mol. Its IUPAC name is 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Name3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate
PubChem CID24856369
Molecular FormulaC8H6O6-2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate
SMILESO=C([O-])C1=CC(O)(C(=O)[O-])C(O)C=C1
InChIInChI=1S/C8H8O6/c9-5-2-1-4(6(10)11)3-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2
InChIKeyWXVIKPGJIGOAFS-UHFFFAOYSA-L
XLogP-3.93
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-3.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate?
The IUPAC name of 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate (CID 24856369) is 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate.
What is the SMILES notation for 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate?
The canonical SMILES for 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate is O=C([O-])C1=CC(O)(C(=O)[O-])C(O)C=C1.
What is the InChIKey of 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate?
The InChIKey is WXVIKPGJIGOAFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O6/c9-5-2-1-4(6(10)11)3-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2.
What are the key properties of 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate?
3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate has a molecular weight of 198.13 g/mol, XLogP of -3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 24856369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).