4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol

C15H16O4 — CID 18366423

IUPAC4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol
SMILESCc1cc(Cc2ccc(O)c(O)c2O)c(C)cc1O
InChIInChI=1S/C15H16O4/c1-8-6-13(17)9(2)5-11(8)7-10-3-4-12(16)15(19)14(10)18/h3-6,16-19H,7H2,1-2H3
InChIKeyMPMUYJIKELXOEP-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.72
Rot. Bonds2

About 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol

4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol (PubChem CID 18366423) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol
PubChem CID18366423
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol
SMILESCc1cc(Cc2ccc(O)c(O)c2O)c(C)cc1O
InChIInChI=1S/C15H16O4/c1-8-6-13(17)9(2)5-11(8)7-10-3-4-12(16)15(19)14(10)18/h3-6,16-19H,7H2,1-2H3
InChIKeyMPMUYJIKELXOEP-UHFFFAOYSA-N
XLogP2.72
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol (CID 18366423) is 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol is Cc1cc(Cc2ccc(O)c(O)c2O)c(C)cc1O.
What is the InChIKey of 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol?
The InChIKey is MPMUYJIKELXOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-6-13(17)9(2)5-11(8)7-10-3-4-12(16)15(19)14(10)18/h3-6,16-19H,7H2,1-2H3.
What are the key properties of 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol?
4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol has a molecular weight of 260.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 18366423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).