Monomers

Butanedioic acid, methyl, diisobutyl ester

Identifiers

IUPAC name
bis(2-methylpropyl) (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-9(2)7-16-12(14)6-11(5)13(15)17-8-10(3)4/h6,9-10H,7-8H2,1-5H3/b11-6+
InchI Key
GSWRSQKYPYOMBE-IZZDOVSWSA-N
SMILES
CC(COC(=O)/C=C(/C(=O)OCC(C)C)\C)C
Canonical SMILES
CC(C)COC(=O)C=C(C)C(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C(\C)/C(=O)OCC(C)C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.3311
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -6.1247    0.2029    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.0769    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    0.3302   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    0.1047   -1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    0.7224   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.5146    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    0.3871   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.9194   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.5214   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -0.2863   -1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    1.0709   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.7814   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -0.6490   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -1.1881    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -0.7419   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.8811    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -1.6043    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -0.5331    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897    1.2370    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694    0.0598   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    0.3928    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    1.4037   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.2846   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -0.3162   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    1.3827    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    1.1086   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.3188   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -0.7724    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -2.2915    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150   -0.9616    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149   -1.5699   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -0.8837   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    0.2005   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    1.4069    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    2.7383    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    2.2868    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511   -2.0173    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -1.8503    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090   -1.9766   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
  2 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers