3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol

C22H30O4 — CID 102013342

IUPAC3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
SMILESCC(C)(C)c1cc(CCc2cc(O)c(O)c(C(C)(C)C)c2)cc(O)c1O
InChIInChI=1S/C22H30O4/c1-21(2,3)15-9-13(11-17(23)19(15)25)7-8-14-10-16(22(4,5)6)20(26)18(24)12-14/h9-12,23-26H,7-8H2,1-6H3
InChIKeyNCACIQMPFQBYHP-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.89
Rot. Bonds3

About 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol

3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol (PubChem CID 102013342) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
PubChem CID102013342
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
SMILESCC(C)(C)c1cc(CCc2cc(O)c(O)c(C(C)(C)C)c2)cc(O)c1O
InChIInChI=1S/C22H30O4/c1-21(2,3)15-9-13(11-17(23)19(15)25)7-8-14-10-16(22(4,5)6)20(26)18(24)12-14/h9-12,23-26H,7-8H2,1-6H3
InChIKeyNCACIQMPFQBYHP-UHFFFAOYSA-N
XLogP4.89
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.89
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-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
4-butyl-2,6-ditert-butylphenol
CID 158079570
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one
CID 54568273
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
2,4-ditert-butyl-5-[2-(4-tert-butyl-3-hydroxyphenyl)ethyl]phenol
CID 138634849
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The IUPAC name of 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol (CID 102013342) is 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The canonical SMILES for 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol is CC(C)(C)c1cc(CCc2cc(O)c(O)c(C(C)(C)C)c2)cc(O)c1O.
What is the InChIKey of 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The InChIKey is NCACIQMPFQBYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-21(2,3)15-9-13(11-17(23)19(15)25)7-8-14-10-16(22(4,5)6)20(26)18(24)12-14/h9-12,23-26H,7-8H2,1-6H3.
What are the key properties of 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol?
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol has a molecular weight of 358.48 g/mol, XLogP of 4.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 102013342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).