[1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate

C15H23BrO6 — CID 66791701

IUPAC[1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OC(C(CCC)OC(=O)C(C)(C)Br)C1OCO1
InChIInChI=1S/C15H23BrO6/c1-6-7-10(21-14(18)15(4,5)16)11(13-19-8-20-13)22-12(17)9(2)3/h10-11,13H,2,6-8H2,1,3-5H3
InChIKeyOJTREIKSIPEQPX-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.69
Rot. Bonds8

About [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate

[1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate (PubChem CID 66791701) has the molecular formula C15H23BrO6 and a molecular weight of 379.25 g/mol. Its IUPAC name is [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate
PubChem CID66791701
Molecular FormulaC15H23BrO6
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name[1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OC(C(CCC)OC(=O)C(C)(C)Br)C1OCO1
InChIInChI=1S/C15H23BrO6/c1-6-7-10(21-14(18)15(4,5)16)11(13-19-8-20-13)22-12(17)9(2)3/h10-11,13H,2,6-8H2,1,3-5H3
InChIKeyOJTREIKSIPEQPX-UHFFFAOYSA-N
XLogP2.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate
CID 141160624
1-bromobutyl 2-methylprop-2-enoate
CID 87523903
1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
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
1-(3-ethyloxetan-3-yl)oxybutyl 2-methylprop-2-enoate
CID 155656471
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
1-aminopentyl 2-bromo-2-methylpropanoate
CID 89037828
methyl 2-methylprop-2-enoate;oxiran-2-ol
CID 174515901
[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
CID 134298011
1-(diethylamino)octadecyl 2-methylprop-2-enoate
CID 57223262
[2-methylbutan-2-yl-di(pentan-2-yl)silyl] 2-methylprop-2-enoate
CID 18377596

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate?
The IUPAC name of [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate (CID 66791701) is [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate is C=C(C)C(=O)OC(C(CCC)OC(=O)C(C)(C)Br)C1OCO1.
What is the InChIKey of [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate?
The InChIKey is OJTREIKSIPEQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO6/c1-6-7-10(21-14(18)15(4,5)16)11(13-19-8-20-13)22-12(17)9(2)3/h10-11,13H,2,6-8H2,1,3-5H3.
What are the key properties of [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate?
[1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate has a molecular weight of 379.25 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 66791701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).