3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol

C22H22O4 — CID 151204371

IUPAC3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol
SMILESCc1cc(-c2ccc(O)c(O)c2-c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C22H22O4/c1-11-7-15(8-12(2)20(11)24)17-5-6-18(23)22(26)19(17)16-9-13(3)21(25)14(4)10-16/h5-10,23-26H,1-4H3
InChIKeyNIYXKMPSVOWNBH-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.08
Rot. Bonds2

About 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol

3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol (PubChem CID 151204371) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol
PubChem CID151204371
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol
SMILESCc1cc(-c2ccc(O)c(O)c2-c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C22H22O4/c1-11-7-15(8-12(2)20(11)24)17-5-6-18(23)22(26)19(17)16-9-13(3)21(25)14(4)10-16/h5-10,23-26H,1-4H3
InChIKeyNIYXKMPSVOWNBH-UHFFFAOYSA-N
XLogP5.08
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.08
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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Related Compounds

4-(4-hydroxy-3,5-dimethylphenyl)-2,3-dimethylphenol
CID 139788678
3-(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol
CID 101299392
3,4-bis(4-methylphenyl)benzene-1,2-diol
CID 175325124
4-(3,4,5-trimethylphenyl)benzene-1,2,3-triol
CID 101299553
ethane;4-(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol
CID 174407562
4-[3-(4-hydroxy-3,5-dimethylphenyl)-2,4-di(propan-2-yl)phenyl]-2,6-dimethylphenol
CID 18412872
3,6-bis(4-hydroxy-2,5-dimethylphenyl)-4-methylbenzene-1,2-diol;3,6-bis(4-hydroxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diol
CID 129206149
4-chloro-2,6-dimethylphenol;4-chloro-2-methylphenol
CID 161001401
5-(4-hydroxy-3,5-dimethylphenyl)-3-methylbenzene-1,2-diol
CID 130228173
2,6-dimethyl-4-(4-phenylphenyl)phenol
CID 22900078
4-[4-[4-[4-(4-tert-butyl-2-methylphenyl)-2-methylphenyl]-2-methylphenyl]-2-methylphenyl]-2-methylphenol
CID 123751575
2,6-bis(4-hydroxy-3-methylphenyl)-4-methylphenol
CID 150395203

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol?
The IUPAC name of 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol (CID 151204371) is 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol.
What is the SMILES notation for 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol?
The canonical SMILES for 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol is Cc1cc(-c2ccc(O)c(O)c2-c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol?
The InChIKey is NIYXKMPSVOWNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-11-7-15(8-12(2)20(11)24)17-5-6-18(23)22(26)19(17)16-9-13(3)21(25)14(4)10-16/h5-10,23-26H,1-4H3.
What are the key properties of 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol?
3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol has a molecular weight of 350.41 g/mol, XLogP of 5.08, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol is sourced from PubChem (CID 151204371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).