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

C11H20BrNO4 — CID 20826091

IUPAC1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate
SMILESCOC(=O)C(C)CC(Br)C(=O)OCCN(C)C
InChIInChI=1S/C11H20BrNO4/c1-8(10(14)16-4)7-9(12)11(15)17-6-5-13(2)3/h8-9H,5-7H2,1-4H3
InChIKeyHZYCLAVKGGRCIC-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.05
Rot. Bonds7

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

1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate (PubChem CID 20826091) has the molecular formula C11H20BrNO4 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate
PubChem CID20826091
Molecular FormulaC11H20BrNO4
Molecular Weight310.19 g/mol
Exact Mass309.06
IUPAC Name1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate
SMILESCOC(=O)C(C)CC(Br)C(=O)OCCN(C)C
InChIInChI=1S/C11H20BrNO4/c1-8(10(14)16-4)7-9(12)11(15)17-6-5-13(2)3/h8-9H,5-7H2,1-4H3
InChIKeyHZYCLAVKGGRCIC-UHFFFAOYSA-N
XLogP1.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-Hydroxy-1-methylethyl)trimethylammonium chloride 2-bromo-4-methylvalerate
CID 24833436
1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
CID 58825107
1-O-[2-(dimethylamino)ethyl] 5-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylpentanedioate
CID 90442574
2-(2-Bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-(carboxymethyl)-dimethylazanium
CID 118920758
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-2,4,4-trimethylpentanedioate
CID 121465819
2-[2-(2-Bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate
CID 134460646
1-(2-Bromo-4-methylpentanoyl)oxypropan-2-yl-trimethylazanium
CID 24833437

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate (CID 20826091) is 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate is COC(=O)C(C)CC(Br)C(=O)OCCN(C)C.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate?
The InChIKey is HZYCLAVKGGRCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO4/c1-8(10(14)16-4)7-9(12)11(15)17-6-5-13(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate?
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate has a molecular weight of 310.19 g/mol, XLogP of 1.05, 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-4-methylpentanedioate is sourced from PubChem (CID 20826091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).