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

C51H75Br5O18 — CID 162265222

IUPAC2-[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
SMILESC.CC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)OCCC=O.COc1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)Br)c1.COc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1
InChIInChI=1S/C19H26Br2O7.C16H21BrO5.C15H24Br2O6.CH4/c1-18(2,20)16(22)27-8-6-25-14-10-13(24-5)11-15(12-14)26-7-9-28-17(23)19(3,4)21;1-15(2,3)13(18)21-11-7-10(20-6)8-12(9-11)22-14(19)16(4,5)17;1-13(2,16)11(19)21-9-15(5,23-8-6-7-18)10-22-12(20)14(3,4)17;/h10-12H,6-9H2,1-5H3;7-9H,1-6H3;7H,6,8-10H2,1-5H3;1H4
InChIKeyZZUVHANQOOLJEM-UHFFFAOYSA-N
MW1375.66 g/mol
LogP11.03
Rot. Bonds25

About 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

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 (PubChem CID 162265222) has the molecular formula C51H75Br5O18 and a molecular weight of 1375.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162265222
Molecular FormulaC51H75Br5O18
Molecular Weight1375.66 g/mol
Exact Mass1370.09
IUPAC Name2-[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
SMILESC.CC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)OCCC=O.COc1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)Br)c1.COc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1
InChIInChI=1S/C19H26Br2O7.C16H21BrO5.C15H24Br2O6.CH4/c1-18(2,20)16(22)27-8-6-25-14-10-13(24-5)11-15(12-14)26-7-9-28-17(23)19(3,4)21;1-15(2,3)13(18)21-11-7-10(20-6)8-12(9-11)22-14(19)16(4,5)17;1-13(2,16)11(19)21-9-15(5,23-8-6-7-18)10-22-12(20)14(3,4)17;/h10-12H,6-9H2,1-5H3;7-9H,1-6H3;7H,6,8-10H2,1-5H3;1H4
InChIKeyZZUVHANQOOLJEM-UHFFFAOYSA-N
XLogP11.03
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.66
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)OCCC=O.COc1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)Br)c1.COc1cc(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-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?
The InChIKey is ZZUVHANQOOLJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Br2O7.C16H21BrO5.C15H24Br2O6.CH4/c1-18(2,20)16(22)27-8-6-25-14-10-13(24-5)11-15(12-14)26-7-9-28-17(23)19(3,4)21;1-15(2,3)13(18)21-11-7-10(20-6)8-12(9-11)22-14(19)16(4,5)17;1-13(2,16)11(19)21-9-15(5,23-8-6-7-18)10-22-12(20)14(3,4)17;/h10-12H,6-9H2,1-5H3;7-9H,1-6H3;7H,6,8-10H2,1-5H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1375.66 g/mol, XLogP of 11.03, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162265222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).