3,4,5-trimethylbenzene-1,2-diol

C9H12O2 — CID 14979625

IUPAC3,4,5-trimethylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(C)c1C
InChIInChI=1S/C9H12O2/c1-5-4-8(10)9(11)7(3)6(5)2/h4,10-11H,1-3H3
InChIKeyDEIKGXRMQUHZJD-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.02
Rot. Bonds

About 3,4,5-trimethylbenzene-1,2-diol

3,4,5-trimethylbenzene-1,2-diol (PubChem CID 14979625) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3,4,5-trimethylbenzene-1,2-diol.

Molecular Properties

Compound Name3,4,5-trimethylbenzene-1,2-diol
PubChem CID14979625
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3,4,5-trimethylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(C)c1C
InChIInChI=1S/C9H12O2/c1-5-4-8(10)9(11)7(3)6(5)2/h4,10-11H,1-3H3
InChIKeyDEIKGXRMQUHZJD-UHFFFAOYSA-N
XLogP2.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,4-Dimethylphenol
CID 7771
4-tert-Butylcatechol
CID 7381
2,4-Di-tert-butylphenol
CID 7311
Hydroxytyrosol
CID 82755
Masoprocol
CID 71398
3,4-Dimethylphenol
CID 7249
2,3-Dimethylphenol
CID 10687
Nordihydroguaretic acid
CID 4534
2,3-Dihydroxynaphthalene
CID 7091
4-Methylcatechol
CID 9958
3-Methylcatechol
CID 340
2,3,6-Trimethylphenol
CID 17016

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylbenzene-1,2-diol?
The IUPAC name of 3,4,5-trimethylbenzene-1,2-diol (CID 14979625) is 3,4,5-trimethylbenzene-1,2-diol.
What is the SMILES notation for 3,4,5-trimethylbenzene-1,2-diol?
The canonical SMILES for 3,4,5-trimethylbenzene-1,2-diol is Cc1cc(O)c(O)c(C)c1C.
What is the InChIKey of 3,4,5-trimethylbenzene-1,2-diol?
The InChIKey is DEIKGXRMQUHZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-4-8(10)9(11)7(3)6(5)2/h4,10-11H,1-3H3.
What are the key properties of 3,4,5-trimethylbenzene-1,2-diol?
3,4,5-trimethylbenzene-1,2-diol has a molecular weight of 152.19 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylbenzene-1,2-diol is sourced from PubChem (CID 14979625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).