5-(3,4-dimethylphenyl)benzene-1,2,3-triol

C14H14O3 — CID 101299815

IUPAC5-(3,4-dimethylphenyl)benzene-1,2,3-triol
SMILESCc1ccc(-c2cc(O)c(O)c(O)c2)cc1C
InChIInChI=1S/C14H14O3/c1-8-3-4-10(5-9(8)2)11-6-12(15)14(17)13(16)7-11/h3-7,15-17H,1-2H3
InChIKeyJGEQCRHLOCHOON-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.09
Rot. Bonds1

About 5-(3,4-dimethylphenyl)benzene-1,2,3-triol

5-(3,4-dimethylphenyl)benzene-1,2,3-triol (PubChem CID 101299815) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)benzene-1,2,3-triol
PubChem CID101299815
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name5-(3,4-dimethylphenyl)benzene-1,2,3-triol
SMILESCc1ccc(-c2cc(O)c(O)c(O)c2)cc1C
InChIInChI=1S/C14H14O3/c1-8-3-4-10(5-9(8)2)11-6-12(15)14(17)13(16)7-11/h3-7,15-17H,1-2H3
InChIKeyJGEQCRHLOCHOON-UHFFFAOYSA-N
XLogP3.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylphenyl)-3-methylbenzene-1,2-diol
CID 101299097
5-(3,4-dihydroxy-5-methylphenyl)-3-methylbenzene-1,2-diol
CID 142760792
5-(3-hydroxy-4-methylphenyl)-2-methylphenol
CID 22942672
5-(3,4-dimethylphenyl)-6-methylbenzene-1,2,4-triol
CID 101299529
ethane;4-(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol
CID 174407562
5-(4-hydroxy-3,5-dimethylphenyl)-3-methylbenzene-1,2-diol
CID 130228173
1,2-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 20704293
4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;2,3,6,7-tetramethylnaphthalene
CID 159618631
2-(3,4-dimethylphenyl)-6-methylbenzene-1,4-diol
CID 101299157
2-(3-hydroxy-4-methylphenyl)-4,5-dimethylphenol
CID 101299255
4-[3-(4-hydroxy-3,5-dimethylphenyl)phenyl]-2,6-dimethylphenol
CID 21020641
5-(3,4-dichlorophenyl)-2-methylphenol
CID 53219084

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)benzene-1,2,3-triol?
The IUPAC name of 5-(3,4-dimethylphenyl)benzene-1,2,3-triol (CID 101299815) is 5-(3,4-dimethylphenyl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(3,4-dimethylphenyl)benzene-1,2,3-triol?
The canonical SMILES for 5-(3,4-dimethylphenyl)benzene-1,2,3-triol is Cc1ccc(-c2cc(O)c(O)c(O)c2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)benzene-1,2,3-triol?
The InChIKey is JGEQCRHLOCHOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-8-3-4-10(5-9(8)2)11-6-12(15)14(17)13(16)7-11/h3-7,15-17H,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)benzene-1,2,3-triol?
5-(3,4-dimethylphenyl)benzene-1,2,3-triol has a molecular weight of 230.26 g/mol, XLogP of 3.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)benzene-1,2,3-triol is sourced from PubChem (CID 101299815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).