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

C17H22O4 — CID 22492701

IUPAC3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol
SMILESCc1cc(C)c(O)c(O)c1.Cc1cc(O)c(O)c(C)c1C
InChIInChI=1S/C9H12O2.C8H10O2/c1-5-4-8(10)9(11)7(3)6(5)2;1-5-3-6(2)8(10)7(9)4-5/h4,10-11H,1-3H3;3-4,9-10H,1-2H3
InChIKeyXSSSPYODULXOAQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.74
Rot. Bonds

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

3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol (PubChem CID 22492701) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol.

Molecular Properties

Compound Name3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol
PubChem CID22492701
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol
SMILESCc1cc(C)c(O)c(O)c1.Cc1cc(O)c(O)c(C)c1C
InChIInChI=1S/C9H12O2.C8H10O2/c1-5-4-8(10)9(11)7(3)6(5)2;1-5-3-6(2)8(10)7(9)4-5/h4,10-11H,1-3H3;3-4,9-10H,1-2H3
InChIKeyXSSSPYODULXOAQ-UHFFFAOYSA-N
XLogP3.74
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.74
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 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol?
The IUPAC name of 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol (CID 22492701) is 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol.
What is the SMILES notation for 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol?
The canonical SMILES for 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol is Cc1cc(C)c(O)c(O)c1.Cc1cc(O)c(O)c(C)c1C.
What is the InChIKey of 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol?
The InChIKey is XSSSPYODULXOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C8H10O2/c1-5-4-8(10)9(11)7(3)6(5)2;1-5-3-6(2)8(10)7(9)4-5/h4,10-11H,1-3H3;3-4,9-10H,1-2H3.
What are the key properties of 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol?
3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol has a molecular weight of 290.36 g/mol, XLogP of 3.74, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol is sourced from PubChem (CID 22492701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).