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

C8H8O7 — CID 171665684

IUPAC3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC(O)(C(=O)O)C(O)(O)C=C1
InChIInChI=1S/C8H8O7/c9-5(10)4-1-2-8(14,15)7(13,3-4)6(11)12/h1-3,13-15H,(H,9,10)(H,11,12)
InChIKeyGWEKSYNQAABBJX-UHFFFAOYSA-N
MW216.14 g/mol
LogP-1.94
Rot. Bonds2

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

3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid (PubChem CID 171665684) has the molecular formula C8H8O7 and a molecular weight of 216.14 g/mol. Its IUPAC name is 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid
PubChem CID171665684
Molecular FormulaC8H8O7
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC(O)(C(=O)O)C(O)(O)C=C1
InChIInChI=1S/C8H8O7/c9-5(10)4-1-2-8(14,15)7(13,3-4)6(11)12/h1-3,13-15H,(H,9,10)(H,11,12)
InChIKeyGWEKSYNQAABBJX-UHFFFAOYSA-N
XLogP-1.94
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
CID 9543092
(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
CID 440977
(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543091
4-Hydro-3,4-dihydroxyisophthalate
CID 24856369
1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate
CID 440414
1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 441156
(1S,6R)-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acid
CID 3082341
1,2-Dihydroxycyclohexa-3,5-diene-1,4-dicarboxylic acid
CID 5245213
1,5-Dihydroxybenzoic acid
CID 19956774
1,2-Dihydroxycyclohexadiene carboxylic acid
CID 20026377
o-Hydroxyphthalsaure
CID 22292283
3-(3,4-Diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 54189240

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid (CID 171665684) is 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid is O=C(O)C1=CC(O)(C(=O)O)C(O)(O)C=C1.
What is the InChIKey of 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid?
The InChIKey is GWEKSYNQAABBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O7/c9-5(10)4-1-2-8(14,15)7(13,3-4)6(11)12/h1-3,13-15H,(H,9,10)(H,11,12).
What are the key properties of 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid?
3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid has a molecular weight of 216.14 g/mol, XLogP of -1.94, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 171665684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).