2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate

C21H24O16 — CID 163544120

IUPAC2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate
SMILESO.O.O.O.O=C(O)C1C=C(O)C=CC1=O.O=C(O)c1cc(O)ccc1O.O=C1C=CC(=O)C(C(=O)O)=C1
InChIInChI=1S/2C7H6O4.C7H4O4.4H2O/c3*8-4-1-2-6(9)5(3-4)7(10)11;;;;/h1-3,8-9H,(H,10,11);1-3,5,8H,(H,10,11);1-3H,(H,10,11);4*1H2
InChIKeyKMLVVUFSDABPLW-UHFFFAOYSA-N
MW532.41 g/mol
LogP-2.53
Rot. Bonds3

About 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate

2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate (PubChem CID 163544120) has the molecular formula C21H24O16 and a molecular weight of 532.41 g/mol. Its IUPAC name is 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate.

Molecular Properties

Compound Name2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate
PubChem CID163544120
Molecular FormulaC21H24O16
Molecular Weight532.41 g/mol
Exact Mass532.11
IUPAC Name2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate
SMILESO.O.O.O.O=C(O)C1C=C(O)C=CC1=O.O=C(O)c1cc(O)ccc1O.O=C1C=CC(=O)C(C(=O)O)=C1
InChIInChI=1S/2C7H6O4.C7H4O4.4H2O/c3*8-4-1-2-6(9)5(3-4)7(10)11;;;;/h1-3,8-9H,(H,10,11);1-3,5,8H,(H,10,11);1-3H,(H,10,11);4*1H2
InChIKeyKMLVVUFSDABPLW-UHFFFAOYSA-N
XLogP-2.53
TPSA349.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate?
The IUPAC name of 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate (CID 163544120) is 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate.
What is the SMILES notation for 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate?
The canonical SMILES for 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate is O.O.O.O.O=C(O)C1C=C(O)C=CC1=O.O=C(O)c1cc(O)ccc1O.O=C1C=CC(=O)C(C(=O)O)=C1.
What is the InChIKey of 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate?
The InChIKey is KMLVVUFSDABPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O4.C7H4O4.4H2O/c3*8-4-1-2-6(9)5(3-4)7(10)11;;;;/h1-3,8-9H,(H,10,11);1-3,5,8H,(H,10,11);1-3H,(H,10,11);4*1H2.
What are the key properties of 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate?
2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate has a molecular weight of 532.41 g/mol, XLogP of -2.53, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate is sourced from PubChem (CID 163544120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).