diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate

C16H21BrO4 — CID 175600012

IUPACdiethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Br)(Cc1cc(C)cc(C)c1)C(=O)OCC
InChIInChI=1S/C16H21BrO4/c1-5-20-14(18)16(17,15(19)21-6-2)10-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3
InChIKeyRWUKAUUCUWGATF-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.11
Rot. Bonds6

About diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate

diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate (PubChem CID 175600012) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
PubChem CID175600012
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Namediethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Br)(Cc1cc(C)cc(C)c1)C(=O)OCC
InChIInChI=1S/C16H21BrO4/c1-5-20-14(18)16(17,15(19)21-6-2)10-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3
InChIKeyRWUKAUUCUWGATF-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487035
ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487899
diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
CID 175600018
ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate
CID 54018003
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
5-(3,5-dimethylphenyl)-4,4-dimethylpentan-2-one
CID 64716140
ethyl 2,2-dibromobutanoate
CID 11265786
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
CID 103974375

Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate (CID 175600012) is diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate is CCOC(=O)C(Br)(Cc1cc(C)cc(C)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate?
The InChIKey is RWUKAUUCUWGATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-5-20-14(18)16(17,15(19)21-6-2)10-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3.
What are the key properties of diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate?
diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate has a molecular weight of 357.24 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate is sourced from PubChem (CID 175600012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).