1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate

C16H26Br2O6 — CID 153452980

IUPAC1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
SMILESCCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCOC(=O)C(C)(C)Br
InChIInChI=1S/C16H26Br2O6/c1-7-22-11(19)14(2,3)10-16(6,18)13(21)24-9-8-23-12(20)15(4,5)17/h7-10H2,1-6H3
InChIKeyLSKUWVMXAHPPIJ-UHFFFAOYSA-N
MW474.19 g/mol
LogP3.38
Rot. Bonds9

About 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate

1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate (PubChem CID 153452980) has the molecular formula C16H26Br2O6 and a molecular weight of 474.19 g/mol. Its IUPAC name is 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
PubChem CID153452980
Molecular FormulaC16H26Br2O6
Molecular Weight474.19 g/mol
Exact Mass472.01
IUPAC Name1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
SMILESCCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCOC(=O)C(C)(C)Br
InChIInChI=1S/C16H26Br2O6/c1-7-22-11(19)14(2,3)10-16(6,18)13(21)24-9-8-23-12(20)15(4,5)17/h7-10H2,1-6H3
InChIKeyLSKUWVMXAHPPIJ-UHFFFAOYSA-N
XLogP3.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.19
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate
CID 147985446
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836
bromomethane;bis(1-O-(5-phenylpentyl) 5-O-propyl 4-bromo-2,2,4-trimethylpentanedioate);hydrobromide
CID 158692670
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
2-butanoyloxyethyl 2-bromo-2-methylpropanoate
CID 177392041
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate
CID 161090750
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate (CID 153452980) is 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate is CCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCOC(=O)C(C)(C)Br.
What is the InChIKey of 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate?
The InChIKey is LSKUWVMXAHPPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Br2O6/c1-7-22-11(19)14(2,3)10-16(6,18)13(21)24-9-8-23-12(20)15(4,5)17/h7-10H2,1-6H3.
What are the key properties of 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate?
1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate has a molecular weight of 474.19 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 153452980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).