diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C19H23BrO6 — CID 2868280

IUPACdiethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C19H23BrO6/c1-4-25-17(22)15-13(21)10-19(3,24)16(18(23)26-5-2)14(15)11-6-8-12(20)9-7-11/h6-9,14-16,24H,4-5,10H2,1-3H3
InChIKeyNTNFVQUAJMSDFP-UHFFFAOYSA-N
MW427.29 g/mol
LogP2.62
Rot. Bonds5

About diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2868280) has the molecular formula C19H23BrO6 and a molecular weight of 427.29 g/mol. Its IUPAC name is diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID2868280
Molecular FormulaC19H23BrO6
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Namediethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C19H23BrO6/c1-4-25-17(22)15-13(21)10-19(3,24)16(18(23)26-5-2)14(15)11-6-8-12(20)9-7-11/h6-9,14-16,24H,4-5,10H2,1-3H3
InChIKeyNTNFVQUAJMSDFP-UHFFFAOYSA-N
XLogP2.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 2868280) is diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1.
What is the InChIKey of diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is NTNFVQUAJMSDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO6/c1-4-25-17(22)15-13(21)10-19(3,24)16(18(23)26-5-2)14(15)11-6-8-12(20)9-7-11/h6-9,14-16,24H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 427.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2868280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).