2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate

C19H26Br2O6 — CID 138751500

IUPAC2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate
SMILESCc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1
InChIInChI=1S/C19H26Br2O6/c1-13-10-14(24-6-8-26-16(22)18(2,3)20)12-15(11-13)25-7-9-27-17(23)19(4,5)21/h10-12H,6-9H2,1-5H3
InChIKeySHXJLYRCTBCIMK-UHFFFAOYSA-N
MW510.22 g/mol
LogP4.19
Rot. Bonds10

About 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate

2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate (PubChem CID 138751500) has the molecular formula C19H26Br2O6 and a molecular weight of 510.22 g/mol. Its IUPAC name is 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate
PubChem CID138751500
Molecular FormulaC19H26Br2O6
Molecular Weight510.22 g/mol
Exact Mass508.01
IUPAC Name2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate
SMILESCc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1
InChIInChI=1S/C19H26Br2O6/c1-13-10-14(24-6-8-26-16(22)18(2,3)20)12-15(11-13)25-7-9-27-17(23)19(4,5)21/h10-12H,6-9H2,1-5H3
InChIKeySHXJLYRCTBCIMK-UHFFFAOYSA-N
XLogP4.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.22
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
CID 102453718
2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2,2-dimethylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate;methane
CID 162265222
1-methoxy-3-(2-methoxyethoxy)-5-methylbenzene
CID 59177626
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
N-(1-amino-2-methylpropan-2-yl)-3-(3,5-dimethylphenoxy)propanamide
CID 110834140
2-butanoyloxyethyl 2-bromo-2-methylpropanoate
CID 177392041
N-tert-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 60731427
3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid
CID 60833997
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
[3-[2-[4-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]phenoxy]ethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102257747
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
CID 54869826

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate (CID 138751500) is 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate is Cc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1.
What is the InChIKey of 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is SHXJLYRCTBCIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Br2O6/c1-13-10-14(24-6-8-26-16(22)18(2,3)20)12-15(11-13)25-7-9-27-17(23)19(4,5)21/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate?
2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 510.22 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 138751500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).