3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

C8H8O6 — CID 5245213

IUPAC3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CC(O)C(O)(C(=O)O)C=C1
InChIInChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)
InChIKeyUKFMEOHAOCKDOL-UHFFFAOYSA-N
MW200.15 g/mol
LogP-1.26
Rot. Bonds2

About 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 5245213) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID5245213
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CC(O)C(O)(C(=O)O)C=C1
InChIInChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)
InChIKeyUKFMEOHAOCKDOL-UHFFFAOYSA-N
XLogP-1.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 5245213) is 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid is O=C(O)C1=CC(O)C(O)(C(=O)O)C=C1.
What is the InChIKey of 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is UKFMEOHAOCKDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13).
What are the key properties of 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -1.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 5245213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).