diethyl 2-(4-bromophenyl)-2-methylpropanedioate

C14H17BrO4 — CID 10616307

IUPACdiethyl 2-(4-bromophenyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4/c1-4-18-12(16)14(3,13(17)19-5-2)10-6-8-11(15)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyDGUUJHPWSFNNLE-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.83
Rot. Bonds5

About diethyl 2-(4-bromophenyl)-2-methylpropanedioate

diethyl 2-(4-bromophenyl)-2-methylpropanedioate (PubChem CID 10616307) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is diethyl 2-(4-bromophenyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-bromophenyl)-2-methylpropanedioate
PubChem CID10616307
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Namediethyl 2-(4-bromophenyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4/c1-4-18-12(16)14(3,13(17)19-5-2)10-6-8-11(15)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyDGUUJHPWSFNNLE-UHFFFAOYSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(4-bromophenyl)-2-methylpropanedioate (CID 10616307) is diethyl 2-(4-bromophenyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(4-bromophenyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(4-bromophenyl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)c1ccc(Br)cc1.
What is the InChIKey of diethyl 2-(4-bromophenyl)-2-methylpropanedioate?
The InChIKey is DGUUJHPWSFNNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-4-18-12(16)14(3,13(17)19-5-2)10-6-8-11(15)9-7-10/h6-9H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(4-bromophenyl)-2-methylpropanedioate?
diethyl 2-(4-bromophenyl)-2-methylpropanedioate has a molecular weight of 329.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-bromophenyl)-2-methylpropanedioate is sourced from PubChem (CID 10616307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).