4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol

C29H34O9 — CID 157346246

IUPAC4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol
SMILESCc1c(O)cc(O)cc1O.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1C.Cc1ccc(O)cc1O
InChIInChI=1S/C8H10O2.C7H8O3.2C7H8O2/c1-5-3-7(9)4-8(10)6(5)2;1-4-6(9)2-5(8)3-7(4)10;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9/h3-4,9-10H,1-2H3;2-3,8-10H,1H3;2*2-4,8-9H,1H3
InChIKeyBGZSJGAHTPTHJD-UHFFFAOYSA-N
MW526.58 g/mol
LogP5.64
Rot. Bonds

About 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol

4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol (PubChem CID 157346246) has the molecular formula C29H34O9 and a molecular weight of 526.58 g/mol. Its IUPAC name is 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol.

Molecular Properties

Compound Name4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol
PubChem CID157346246
Molecular FormulaC29H34O9
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol
SMILESCc1c(O)cc(O)cc1O.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1C.Cc1ccc(O)cc1O
InChIInChI=1S/C8H10O2.C7H8O3.2C7H8O2/c1-5-3-7(9)4-8(10)6(5)2;1-4-6(9)2-5(8)3-7(4)10;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9/h3-4,9-10H,1-2H3;2-3,8-10H,1H3;2*2-4,8-9H,1H3
InChIKeyBGZSJGAHTPTHJD-UHFFFAOYSA-N
XLogP5.64
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 55.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-hydroxy-4-methylphenyl)-4,5-dimethylphenol
CID 101299322
2,5-dimethylphenol;4-methylphenol
CID 67649093
2,3,5-trimethylphenol;2,3,6-trimethylphenol
CID 70540570
3,4-dimethylphenol;hydrofluoride
CID 163210270
methane;3,4,5-trimethylphenol
CID 174273113
benzene-1,3,5-triol;1,3,5-trimethylbenzene
CID 175059565
2,5-dimethylphenol;samarium
CID 87732062
2,5-dimethylphenol;ethane
CID 143419778
bis(2,5-dimethylphenol);dihydrochloride
CID 70596946
2,6-dimethylphenol;2,3,5-trimethylphenol
CID 69435633
5-methylbenzene-1,3-diol;propane
CID 70587781
5-(4-hydroxy-2-methylphenyl)sulfonyl-2,3-dimethylphenol
CID 101301888

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol?
The IUPAC name of 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol (CID 157346246) is 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol.
What is the SMILES notation for 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol?
The canonical SMILES for 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol is Cc1c(O)cc(O)cc1O.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1C.Cc1ccc(O)cc1O.
What is the InChIKey of 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol?
The InChIKey is BGZSJGAHTPTHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C7H8O3.2C7H8O2/c1-5-3-7(9)4-8(10)6(5)2;1-4-6(9)2-5(8)3-7(4)10;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9/h3-4,9-10H,1-2H3;2-3,8-10H,1H3;2*2-4,8-9H,1H3.
What are the key properties of 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol?
4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol has a molecular weight of 526.58 g/mol, XLogP of 5.64, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylbenzene-1,3-diol;4-methylbenzene-1,3-diol;5-methylbenzene-1,3-diol;2-methylbenzene-1,3,5-triol is sourced from PubChem (CID 157346246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).