benzene-1,2,4,5-tetrol;benzoic acid;formic acid

C28H26O12 — CID 173061475

IUPACbenzene-1,2,4,5-tetrol;benzoic acid;formic acid
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=CO.Oc1cc(O)c(O)cc1O
InChIInChI=1S/3C7H6O2.C6H6O4.CH2O2/c3*8-7(9)6-4-2-1-3-5-6;7-3-1-4(8)6(10)2-5(3)9;2-1-3/h3*1-5H,(H,8,9);1-2,7-10H;1H,(H,2,3)
InChIKeyJBOPKBICXXCLJB-UHFFFAOYSA-N
MW554.50 g/mol
LogP4.36
Rot. Bonds3

About benzene-1,2,4,5-tetrol;benzoic acid;formic acid

benzene-1,2,4,5-tetrol;benzoic acid;formic acid (PubChem CID 173061475) has the molecular formula C28H26O12 and a molecular weight of 554.50 g/mol. Its IUPAC name is benzene-1,2,4,5-tetrol;benzoic acid;formic acid.

Molecular Properties

Compound Namebenzene-1,2,4,5-tetrol;benzoic acid;formic acid
PubChem CID173061475
Molecular FormulaC28H26O12
Molecular Weight554.50 g/mol
Exact Mass554.14
IUPAC Namebenzene-1,2,4,5-tetrol;benzoic acid;formic acid
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=CO.Oc1cc(O)c(O)cc1O
InChIInChI=1S/3C7H6O2.C6H6O4.CH2O2/c3*8-7(9)6-4-2-1-3-5-6;7-3-1-4(8)6(10)2-5(3)9;2-1-3/h3*1-5H,(H,8,9);1-2,7-10H;1H,(H,2,3)
InChIKeyJBOPKBICXXCLJB-UHFFFAOYSA-N
XLogP4.36
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 54.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetrol;benzoic acid;formic acid?
The IUPAC name of benzene-1,2,4,5-tetrol;benzoic acid;formic acid (CID 173061475) is benzene-1,2,4,5-tetrol;benzoic acid;formic acid.
What is the SMILES notation for benzene-1,2,4,5-tetrol;benzoic acid;formic acid?
The canonical SMILES for benzene-1,2,4,5-tetrol;benzoic acid;formic acid is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=CO.Oc1cc(O)c(O)cc1O.
What is the InChIKey of benzene-1,2,4,5-tetrol;benzoic acid;formic acid?
The InChIKey is JBOPKBICXXCLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6O2.C6H6O4.CH2O2/c3*8-7(9)6-4-2-1-3-5-6;7-3-1-4(8)6(10)2-5(3)9;2-1-3/h3*1-5H,(H,8,9);1-2,7-10H;1H,(H,2,3).
What are the key properties of benzene-1,2,4,5-tetrol;benzoic acid;formic acid?
benzene-1,2,4,5-tetrol;benzoic acid;formic acid has a molecular weight of 554.50 g/mol, XLogP of 4.36, 3 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4,5-tetrol;benzoic acid;formic acid is sourced from PubChem (CID 173061475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).