butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate

C34H65BrO16P2 — CID 91238952

IUPACbutyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate
SMILESCCCCOC(=O)C(C)OP(C)(=O)OC(C)C(=O)OCCCC.CCOC(=O)C(C)CBr.CCOC(=O)C(C)COP(C)(=O)OCC(C)C(=O)OCC
InChIInChI=1S/C15H29O7P.C13H25O7P.C6H11BrO2/c1-6-8-10-19-14(16)12(3)21-23(5,18)22-13(4)15(17)20-11-9-7-2;1-6-17-12(14)10(3)8-19-21(5,16)20-9-11(4)13(15)18-7-2;1-3-9-6(8)5(2)4-7/h12-13H,6-11H2,1-5H3;10-11H,6-9H2,1-5H3;5H,3-4H2,1-2H3
InChIKeyFUIWFEKJXYFURK-UHFFFAOYSA-N
MW871.73 g/mol
LogP7.13
Rot. Bonds25

About butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate

butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate (PubChem CID 91238952) has the molecular formula C34H65BrO16P2 and a molecular weight of 871.73 g/mol. Its IUPAC name is butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate
PubChem CID91238952
Molecular FormulaC34H65BrO16P2
Molecular Weight871.73 g/mol
Exact Mass870.29
IUPAC Namebutyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate
SMILESCCCCOC(=O)C(C)OP(C)(=O)OC(C)C(=O)OCCCC.CCOC(=O)C(C)CBr.CCOC(=O)C(C)COP(C)(=O)OCC(C)C(=O)OCC
InChIInChI=1S/C15H29O7P.C13H25O7P.C6H11BrO2/c1-6-8-10-19-14(16)12(3)21-23(5,18)22-13(4)15(17)20-11-9-7-2;1-6-17-12(14)10(3)8-19-21(5,16)20-9-11(4)13(15)18-7-2;1-3-9-6(8)5(2)4-7/h12-13H,6-11H2,1-5H3;10-11H,6-9H2,1-5H3;5H,3-4H2,1-2H3
InChIKeyFUIWFEKJXYFURK-UHFFFAOYSA-N
XLogP7.13
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.73
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate with MolForge

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Related Compounds

ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
ethyl 3-dimethylphosphoryloxy-2-methylpropanoate
CID 89491834
dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate
CID 91057925
ethyl 3-(2-butoxyethoxy)-2-methylpropanoate
CID 115002806
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
CID 59974482
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
CID 58928740
ethyl 3-(2-methoxyethoxy)-2-methylpropanoate
CID 114997793
butyl 2-methyloctanoate
CID 54180722
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
CID 173163104
ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864759
heptyl 2-ethoxypropanoate
CID 175702782

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate?
The IUPAC name of butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate (CID 91238952) is butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate.
What is the SMILES notation for butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate?
The canonical SMILES for butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate is CCCCOC(=O)C(C)OP(C)(=O)OC(C)C(=O)OCCCC.CCOC(=O)C(C)CBr.CCOC(=O)C(C)COP(C)(=O)OCC(C)C(=O)OCC.
What is the InChIKey of butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate?
The InChIKey is FUIWFEKJXYFURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O7P.C13H25O7P.C6H11BrO2/c1-6-8-10-19-14(16)12(3)21-23(5,18)22-13(4)15(17)20-11-9-7-2;1-6-17-12(14)10(3)8-19-21(5,16)20-9-11(4)13(15)18-7-2;1-3-9-6(8)5(2)4-7/h12-13H,6-11H2,1-5H3;10-11H,6-9H2,1-5H3;5H,3-4H2,1-2H3.
What are the key properties of butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate?
butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate has a molecular weight of 871.73 g/mol, XLogP of 7.13, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate is sourced from PubChem (CID 91238952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).