1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione

C20H22O4 — CID 21279175

IUPAC1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione
SMILESCC(C)c1cc(O)ccc1C(=O)C(=O)c1ccc(O)cc1C(C)C
InChIInChI=1S/C20H22O4/c1-11(2)17-9-13(21)5-7-15(17)19(23)20(24)16-8-6-14(22)10-18(16)12(3)4/h5-12,21-22H,1-4H3
InChIKeyDJKIZUQHQCLIQB-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.41
Rot. Bonds5

About 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione

1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione (PubChem CID 21279175) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione
PubChem CID21279175
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione
SMILESCC(C)c1cc(O)ccc1C(=O)C(=O)c1ccc(O)cc1C(C)C
InChIInChI=1S/C20H22O4/c1-11(2)17-9-13(21)5-7-15(17)19(23)20(24)16-8-6-14(22)10-18(16)12(3)4/h5-12,21-22H,1-4H3
InChIKeyDJKIZUQHQCLIQB-UHFFFAOYSA-N
XLogP4.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
ethane;2-propan-2-ylbenzene-1,4-diol
CID 142526046
ethane;3-propan-2-yl-4-sulfanylphenol
CID 145374319
4-(hydroxymethyl)-3-propan-2-ylphenol
CID 22011208
[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid
CID 141114227
5-hydroxy-2-propan-2-ylbenzaldehyde
CID 20673581
2-propan-2-ylbenzene-1,4-dicarbonyl chloride
CID 139767671
1-(2-chloro-4-hydroxyphenyl)-2-methylpropan-1-one
CID 59682183
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
1-[2,4-di(propan-2-yl)phenyl]-2-methylpropan-1-one
CID 43160225
4-methyl-2-propan-2-ylbenzoate
CID 23454400
[2-hydroxy-5-(4-hydroxy-2-propan-2-ylbenzoyl)-3,4-dimethylphenyl]-(4-phenoxyphenyl)methanone
CID 143192242

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione (CID 21279175) is 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione is CC(C)c1cc(O)ccc1C(=O)C(=O)c1ccc(O)cc1C(C)C.
What is the InChIKey of 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione?
The InChIKey is DJKIZUQHQCLIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-11(2)17-9-13(21)5-7-15(17)19(23)20(24)16-8-6-14(22)10-18(16)12(3)4/h5-12,21-22H,1-4H3.
What are the key properties of 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione?
1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione has a molecular weight of 326.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione is sourced from PubChem (CID 21279175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).