4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

C18H22O4 — CID 4534

IUPAC4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
InChIKeyHCZKYJDFEPMADG-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.57
Rot. Bonds5

About 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol (PubChem CID 4534) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
PubChem CID4534
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
InChIKeyHCZKYJDFEPMADG-UHFFFAOYSA-N
XLogP3.57
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.57
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

Diethylstilbestrol
CID 448537
Bisphenol A
CID 6623
Dienestrol
CID 667476
4-tert-Butylcatechol
CID 7381
Piceatannol
CID 667639
Hexestrol
CID 192197
Hydroxytyrosol
CID 82755
Masoprocol
CID 71398
Bisphenol B
CID 66166
Bis(4-hydroxyphenyl)methane
CID 12111
4-Cumylphenol
CID 11742
Honokiol
CID 72303

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?
The IUPAC name of 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol (CID 4534) is 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol is CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?
The InChIKey is HCZKYJDFEPMADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3.
What are the key properties of 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?
4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol has a molecular weight of 302.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol is sourced from PubChem (CID 4534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).