1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate

C13H24BrNO4 — CID 121465819

IUPAC1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate
SMILESCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCN(C)C
InChIInChI=1S/C13H24BrNO4/c1-12(2,10(16)18-6)9-13(3,14)11(17)19-8-7-15(4)5/h7-9H2,1-6H3
InChIKeyCQPXVJBYTZGYFL-UHFFFAOYSA-N
MW338.24 g/mol
LogP1.83
Rot. Bonds7

About 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate

1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate (PubChem CID 121465819) has the molecular formula C13H24BrNO4 and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate
PubChem CID121465819
Molecular FormulaC13H24BrNO4
Molecular Weight338.24 g/mol
Exact Mass337.09
IUPAC Name1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate
SMILESCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCN(C)C
InChIInChI=1S/C13H24BrNO4/c1-12(2,10(16)18-6)9-13(3,14)11(17)19-8-7-15(4)5/h7-9H2,1-6H3
InChIKeyCQPXVJBYTZGYFL-UHFFFAOYSA-N
XLogP1.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate (CID 121465819) is 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate is COC(=O)C(C)(C)CC(C)(Br)C(=O)OCCN(C)C.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate?
The InChIKey is CQPXVJBYTZGYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO4/c1-12(2,10(16)18-6)9-13(3,14)11(17)19-8-7-15(4)5/h7-9H2,1-6H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate?
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate has a molecular weight of 338.24 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 121465819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).