6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate

C14H23BrO4 — CID 59782884

IUPAC6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)C(C)(C)Br
InChIInChI=1S/C14H23BrO4/c1-11(2)12(16)18-9-7-5-6-8-10-19-13(17)14(3,4)15/h1,5-10H2,2-4H3
InChIKeyXZUWYFYUBTZRMX-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.38
Rot. Bonds9

About 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate

6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate (PubChem CID 59782884) has the molecular formula C14H23BrO4 and a molecular weight of 335.24 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
PubChem CID59782884
Molecular FormulaC14H23BrO4
Molecular Weight335.24 g/mol
Exact Mass334.08
IUPAC Name6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)C(C)(C)Br
InChIInChI=1S/C14H23BrO4/c1-11(2)12(16)18-9-7-5-6-8-10-19-13(17)14(3,4)15/h1,5-10H2,2-4H3
InChIKeyXZUWYFYUBTZRMX-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528
10-bromodecyl 2-methylprop-2-enoate
CID 15153821
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
octatetracontyl 2-methylprop-2-enoate
CID 141233444
undecyl 2-bromo-2-methylpropanoate
CID 87551125
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate?
The IUPAC name of 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate (CID 59782884) is 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate is C=C(C)C(=O)OCCCCCCOC(=O)C(C)(C)Br.
What is the InChIKey of 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate?
The InChIKey is XZUWYFYUBTZRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrO4/c1-11(2)12(16)18-9-7-5-6-8-10-19-13(17)14(3,4)15/h1,5-10H2,2-4H3.
What are the key properties of 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate?
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate has a molecular weight of 335.24 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 59782884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).