4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol

C22H32O5 — CID 161382445

IUPAC4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol
SMILESCCC(C)(C)c1c(O)cc(O)cc1O.CCC(C)(C)c1ccc(O)c(O)c1
InChIInChI=1S/C11H16O3.C11H16O2/c1-4-11(2,3)10-8(13)5-7(12)6-9(10)14;1-4-11(2,3)8-5-6-9(12)10(13)7-8/h5-6,12-14H,4H2,1-3H3;5-7,12-13H,4H2,1-3H3
InChIKeyVRWXIPLZQZVOBB-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.28
Rot. Bonds4

About 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol

4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol (PubChem CID 161382445) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol
PubChem CID161382445
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol
SMILESCCC(C)(C)c1c(O)cc(O)cc1O.CCC(C)(C)c1ccc(O)c(O)c1
InChIInChI=1S/C11H16O3.C11H16O2/c1-4-11(2,3)10-8(13)5-7(12)6-9(10)14;1-4-11(2,3)8-5-6-9(12)10(13)7-8/h5-6,12-14H,4H2,1-3H3;5-7,12-13H,4H2,1-3H3
InChIKeyVRWXIPLZQZVOBB-UHFFFAOYSA-N
XLogP5.28
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257
2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile
CID 58364008
2-butyl-5-(2-methylbutan-2-yl)phenol
CID 150152087
benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 19086682
2-(1-hydroxypropan-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 117318683
2-(2-amino-1-hydroxyethyl)-4-(2-methylbutan-2-yl)phenol
CID 117320731
4-tert-butylbenzene-1,2-diol;phenol
CID 160621546
4-(2-methylbutan-2-yl)-2-pentan-2-ylphenol
CID 67779766
2-(3-aminopropyl)-4-(2-methylbutan-2-yl)phenol
CID 117316992
1,3-bis(2-methylbutan-2-yl)benzene;phenol
CID 175328016
2-[(methoxyamino)methyl]-4-(2-methylbutan-2-yl)phenol
CID 117320534
2-amino-4-(2-methylbutan-2-yl)phenol;bis[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158077196

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol?
The IUPAC name of 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol (CID 161382445) is 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol.
What is the SMILES notation for 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol?
The canonical SMILES for 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol is CCC(C)(C)c1c(O)cc(O)cc1O.CCC(C)(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol?
The InChIKey is VRWXIPLZQZVOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C11H16O2/c1-4-11(2,3)10-8(13)5-7(12)6-9(10)14;1-4-11(2,3)8-5-6-9(12)10(13)7-8/h5-6,12-14H,4H2,1-3H3;5-7,12-13H,4H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol?
4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol has a molecular weight of 376.49 g/mol, XLogP of 5.28, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol is sourced from PubChem (CID 161382445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).