methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate

C37H61Br3O9 — CID 161007392

IUPACmethane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate
SMILESC.C=C(CBr)C(=O)OC(C)(C)CCCCC(C)=O.C=C(CBr)C(=O)OC(C)CCCCC(C)=O.C=C(CBr)C(=O)OCCCCCC(C)=O
InChIInChI=1S/C13H21BrO3.C12H19BrO3.C11H17BrO3.CH4/c1-10(9-14)12(16)17-13(3,4)8-6-5-7-11(2)15;1-9(8-13)12(15)16-11(3)7-5-4-6-10(2)14;1-9(8-12)11(14)15-7-5-3-4-6-10(2)13;/h1,5-9H2,2-4H3;11H,1,4-8H2,2-3H3;1,3-8H2,2H3;1H4
InChIKeyTWRKVTKSZUKZGW-UHFFFAOYSA-N
MW889.60 g/mol
LogP9.69
Rot. Bonds24

About methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate

methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate (PubChem CID 161007392) has the molecular formula C37H61Br3O9 and a molecular weight of 889.60 g/mol. Its IUPAC name is methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate
PubChem CID161007392
Molecular FormulaC37H61Br3O9
Molecular Weight889.60 g/mol
Exact Mass886.19
IUPAC Namemethane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate
SMILESC.C=C(CBr)C(=O)OC(C)(C)CCCCC(C)=O.C=C(CBr)C(=O)OC(C)CCCCC(C)=O.C=C(CBr)C(=O)OCCCCCC(C)=O
InChIInChI=1S/C13H21BrO3.C12H19BrO3.C11H17BrO3.CH4/c1-10(9-14)12(16)17-13(3,4)8-6-5-7-11(2)15;1-9(8-13)12(15)16-11(3)7-5-4-6-10(2)14;1-9(8-12)11(14)15-7-5-3-4-6-10(2)13;/h1,5-9H2,2-4H3;11H,1,4-8H2,2-3H3;1,3-8H2,2H3;1H4
InChIKeyTWRKVTKSZUKZGW-UHFFFAOYSA-N
XLogP9.69
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.60
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
CID 22259481
6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid
CID 122596973
6-[2-(bromomethyl)prop-2-enoyloxy]hexyl 2-(bromomethyl)prop-2-enoate
CID 162492547
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
[7-methyl-12-(2-methylprop-2-enoyloxy)-7-propan-2-yl-6-propyldodecyl] 2-methylprop-2-enoate
CID 54128278
6-octan-2-yloxyhexan-2-one
CID 43793687
2-(9-oxodecoxy)propyl 2-methylprop-2-enoate
CID 177296525
bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
17-ethoxyoctadecan-2-one
CID 87111169
5-methoxyhexyl 2-methylprop-2-enoate
CID 164776175
7-oxooctan-2-yl 2-ethylbutanoate
CID 130260747

Frequently Asked Questions

What is the IUPAC name of methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate?
The IUPAC name of methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate (CID 161007392) is methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate.
What is the SMILES notation for methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate?
The canonical SMILES for methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate is C.C=C(CBr)C(=O)OC(C)(C)CCCCC(C)=O.C=C(CBr)C(=O)OC(C)CCCCC(C)=O.C=C(CBr)C(=O)OCCCCCC(C)=O.
What is the InChIKey of methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate?
The InChIKey is TWRKVTKSZUKZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO3.C12H19BrO3.C11H17BrO3.CH4/c1-10(9-14)12(16)17-13(3,4)8-6-5-7-11(2)15;1-9(8-13)12(15)16-11(3)7-5-4-6-10(2)14;1-9(8-12)11(14)15-7-5-3-4-6-10(2)13;/h1,5-9H2,2-4H3;11H,1,4-8H2,2-3H3;1,3-8H2,2H3;1H4.
What are the key properties of methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate?
methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate has a molecular weight of 889.60 g/mol, XLogP of 9.69, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 161007392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).