tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate

C28H50Br2O7 — CID 161090750

IUPACtert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OC(C)(C)C.CCC(=O)C(C)(C)CC(C)(Br)C(=O)OC(C)(C)C.CCOC(=O)C(C)(C)Br
InChIInChI=1S/C14H25BrO3.C8H14O2.C6H11BrO2/c1-8-10(16)13(5,6)9-14(7,15)11(17)18-12(2,3)4;1-6(2)7(9)10-8(3,4)5;1-4-9-5(8)6(2,3)7/h8-9H2,1-7H3;1H2,2-5H3;4H2,1-3H3
InChIKeyUHDGNVCCAINZQC-UHFFFAOYSA-N
MW658.51 g/mol
LogP7.50
Rot. Bonds8

About tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate

tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate (PubChem CID 161090750) has the molecular formula C28H50Br2O7 and a molecular weight of 658.51 g/mol. Its IUPAC name is tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate
PubChem CID161090750
Molecular FormulaC28H50Br2O7
Molecular Weight658.51 g/mol
Exact Mass656.19
IUPAC Nametert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OC(C)(C)C.CCC(=O)C(C)(C)CC(C)(Br)C(=O)OC(C)(C)C.CCOC(=O)C(C)(C)Br
InChIInChI=1S/C14H25BrO3.C8H14O2.C6H11BrO2/c1-8-10(16)13(5,6)9-14(7,15)11(17)18-12(2,3)4;1-6(2)7(9)10-8(3,4)5;1-4-9-5(8)6(2,3)7/h8-9H2,1-7H3;1H2,2-5H3;4H2,1-3H3
InChIKeyUHDGNVCCAINZQC-UHFFFAOYSA-N
XLogP7.50
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.51
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
CID 153452980
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 3-methyl-3-(2-methylprop-2-enoyloxy)butanoate
CID 138654943
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
2-(2-ethoxycarbonyloxypropan-2-yloxy)propan-2-yl 2-methylprop-2-enoate
CID 174325066
ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate
CID 147985446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate (CID 161090750) is tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate is C=C(C)C(=O)OC(C)(C)C.CCC(=O)C(C)(C)CC(C)(Br)C(=O)OC(C)(C)C.CCOC(=O)C(C)(C)Br.
What is the InChIKey of tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate?
The InChIKey is UHDGNVCCAINZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO3.C8H14O2.C6H11BrO2/c1-8-10(16)13(5,6)9-14(7,15)11(17)18-12(2,3)4;1-6(2)7(9)10-8(3,4)5;1-4-9-5(8)6(2,3)7/h8-9H2,1-7H3;1H2,2-5H3;4H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate?
tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate has a molecular weight of 658.51 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2,4,4-trimethyl-5-oxoheptanoate;tert-butyl 2-methylprop-2-enoate;ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 161090750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).