1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate

C20H35BrO7 — CID 58040730

IUPAC1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(C)OCC(C)OCC(C)OCC(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C20H35BrO7/c1-13(2)18(22)27-11-16(5)25-9-14(3)24-10-15(4)26-12-17(6)28-19(23)20(7,8)21/h14-17H,1,9-12H2,2-8H3
InChIKeyGTCHCSSYMGXTSV-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.43
Rot. Bonds14

About 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate

1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate (PubChem CID 58040730) has the molecular formula C20H35BrO7 and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate
PubChem CID58040730
Molecular FormulaC20H35BrO7
Molecular Weight467.40 g/mol
Exact Mass466.16
IUPAC Name1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(C)OCC(C)OCC(C)OCC(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C20H35BrO7/c1-13(2)18(22)27-11-16(5)25-9-14(3)24-10-15(4)26-12-17(6)28-19(23)20(7,8)21/h14-17H,1,9-12H2,2-8H3
InChIKeyGTCHCSSYMGXTSV-UHFFFAOYSA-N
XLogP3.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate
CID 87523878
1-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 87844195
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639
bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate
CID 158048533
1-[1-[1-[1-[1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22918055
1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 19734689
2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 87346711
2-[[(Z)-but-2-en-2-yl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512774
2-(2-methylpentan-2-ylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555482
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate?
The IUPAC name of 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate (CID 58040730) is 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate?
The canonical SMILES for 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate is C=C(C)C(=O)OCC(C)OCC(C)OCC(C)OCC(C)OC(=O)C(C)(C)Br.
What is the InChIKey of 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate?
The InChIKey is GTCHCSSYMGXTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrO7/c1-13(2)18(22)27-11-16(5)25-9-14(3)24-10-15(4)26-12-17(6)28-19(23)20(7,8)21/h14-17H,1,9-12H2,2-8H3.
What are the key properties of 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate?
1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate has a molecular weight of 467.40 g/mol, XLogP of 3.43, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 58040730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).