3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol

C18H22O3 — CID 101303418

IUPAC3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol
SMILESCCc1c(O)c(O)c(-c2ccccc2O)c(CC)c1CC
InChIInChI=1S/C18H22O3/c1-4-11-12(5-2)16(14-9-7-8-10-15(14)19)18(21)17(20)13(11)6-3/h7-10,19-21H,4-6H2,1-3H3
InChIKeyILKRWPXIQWDCFY-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.16
Rot. Bonds4

About 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol

3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol (PubChem CID 101303418) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol
PubChem CID101303418
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol
SMILESCCc1c(O)c(O)c(-c2ccccc2O)c(CC)c1CC
InChIInChI=1S/C18H22O3/c1-4-11-12(5-2)16(14-9-7-8-10-15(14)19)18(21)17(20)13(11)6-3/h7-10,19-21H,4-6H2,1-3H3
InChIKeyILKRWPXIQWDCFY-UHFFFAOYSA-N
XLogP4.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol?
The IUPAC name of 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol (CID 101303418) is 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol.
What is the SMILES notation for 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol?
The canonical SMILES for 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol is CCc1c(O)c(O)c(-c2ccccc2O)c(CC)c1CC.
What is the InChIKey of 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol?
The InChIKey is ILKRWPXIQWDCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-4-11-12(5-2)16(14-9-7-8-10-15(14)19)18(21)17(20)13(11)6-3/h7-10,19-21H,4-6H2,1-3H3.
What are the key properties of 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol?
3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol has a molecular weight of 286.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethyl-6-(2-hydroxyphenyl)benzene-1,2-diol is sourced from PubChem (CID 101303418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).