5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol

C8H10O4 — CID 123599997

IUPAC5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol
SMILESCc1c(CO)cc(O)c(O)c1O
InChIInChI=1S/C8H10O4/c1-4-5(3-9)2-6(10)8(12)7(4)11/h2,9-12H,3H2,1H3
InChIKeyMBOKLQQCUGRAIV-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.60
Rot. Bonds1

About 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol

5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol (PubChem CID 123599997) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol
PubChem CID123599997
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol
SMILESCc1c(CO)cc(O)c(O)c1O
InChIInChI=1S/C8H10O4/c1-4-5(3-9)2-6(10)8(12)7(4)11/h2,9-12H,3H2,1H3
InChIKeyMBOKLQQCUGRAIV-UHFFFAOYSA-N
XLogP0.60
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.60
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'}

Analyze 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol
CID 91826699
5-(hydroxymethyl)-2,3-dimethylbenzene-1,4-diol
CID 87355604
5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane
CID 23615757
2-chloro-5-(hydroxymethyl)-3,6-dimethylphenol
CID 84770210
5-(hydroxymethyl)-3,4-dimethoxy-2-methylphenol
CID 102196644
1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one
CID 58663400
2-fluoro-6-(hydroxymethyl)-4-methylphenol
CID 84650325
4,6-bis(hydroxymethyl)benzene-1,3-diol
CID 66920860
(3-ethyl-2,5-dimethylphenyl)methanol
CID 59663906
4-methyl-5-methylsulfanylbenzene-1,2,3-triol
CID 88715495
5-ethyl-2,3-dimethylbenzene-1,4-diol
CID 86605484
3,5-diethyl-2,6-dimethylphenol
CID 23451688

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol?
The IUPAC name of 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol (CID 123599997) is 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol.
What is the SMILES notation for 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol?
The canonical SMILES for 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol is Cc1c(CO)cc(O)c(O)c1O.
What is the InChIKey of 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol?
The InChIKey is MBOKLQQCUGRAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5(3-9)2-6(10)8(12)7(4)11/h2,9-12H,3H2,1H3.
What are the key properties of 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol?
5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol has a molecular weight of 170.16 g/mol, XLogP of 0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-methylbenzene-1,2,3-triol is sourced from PubChem (CID 123599997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).