2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde

C42H36O23 — CID 157315786

IUPAC2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde
SMILESO=Cc1c(O)cc(O)cc1O.O=Cc1c(O)cccc1O.O=Cc1cc(O)c(O)c(O)c1O.O=Cc1cc(O)c(O)cc1O.O=Cc1ccc(O)c(O)c1O.O=Cc1ccc(O)cc1O
InChIInChI=1S/C7H6O5.3C7H6O4.2C7H6O3/c8-2-3-1-4(9)6(11)7(12)5(3)10;8-3-4-1-6(10)7(11)2-5(4)9;8-3-5-6(10)1-4(9)2-7(5)11;8-3-4-1-2-5(9)7(11)6(4)10;8-4-5-1-2-6(9)3-7(5)10;8-4-5-6(9)2-1-3-7(5)10/h1-2,9-12H;3*1-3,9-11H;2*1-4,9-10H
InChIKeyBDOOIAJUJGGVHZ-UHFFFAOYSA-N
MW908.73 g/mol
LogP3.99
Rot. Bonds6

About 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde

2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde (PubChem CID 157315786) has the molecular formula C42H36O23 and a molecular weight of 908.73 g/mol. Its IUPAC name is 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde
PubChem CID157315786
Molecular FormulaC42H36O23
Molecular Weight908.73 g/mol
Exact Mass908.16
IUPAC Name2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde
SMILESO=Cc1c(O)cc(O)cc1O.O=Cc1c(O)cccc1O.O=Cc1cc(O)c(O)c(O)c1O.O=Cc1cc(O)c(O)cc1O.O=Cc1ccc(O)c(O)c1O.O=Cc1ccc(O)cc1O
InChIInChI=1S/C7H6O5.3C7H6O4.2C7H6O3/c8-2-3-1-4(9)6(11)7(12)5(3)10;8-3-4-1-6(10)7(11)2-5(4)9;8-3-5-6(10)1-4(9)2-7(5)11;8-3-4-1-2-5(9)7(11)6(4)10;8-4-5-1-2-6(9)3-7(5)10;8-4-5-6(9)2-1-3-7(5)10/h1-2,9-12H;3*1-3,9-11H;2*1-4,9-10H
InChIKeyBDOOIAJUJGGVHZ-UHFFFAOYSA-N
XLogP3.99
TPSA446.33 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.73
LogP ≤ 53.99
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

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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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde?
The IUPAC name of 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde (CID 157315786) is 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde.
What is the SMILES notation for 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde?
The canonical SMILES for 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde is O=Cc1c(O)cc(O)cc1O.O=Cc1c(O)cccc1O.O=Cc1cc(O)c(O)c(O)c1O.O=Cc1cc(O)c(O)cc1O.O=Cc1ccc(O)c(O)c1O.O=Cc1ccc(O)cc1O.
What is the InChIKey of 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde?
The InChIKey is BDOOIAJUJGGVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.3C7H6O4.2C7H6O3/c8-2-3-1-4(9)6(11)7(12)5(3)10;8-3-4-1-6(10)7(11)2-5(4)9;8-3-5-6(10)1-4(9)2-7(5)11;8-3-4-1-2-5(9)7(11)6(4)10;8-4-5-1-2-6(9)3-7(5)10;8-4-5-6(9)2-1-3-7(5)10/h1-2,9-12H;3*1-3,9-11H;2*1-4,9-10H.
What are the key properties of 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde?
2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde has a molecular weight of 908.73 g/mol, XLogP of 3.99, 6 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;2,3,4,5-tetrahydroxybenzaldehyde;2,3,4-trihydroxybenzaldehyde;2,4,5-trihydroxybenzaldehyde;2,4,6-trihydroxybenzaldehyde is sourced from PubChem (CID 157315786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).