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
    4.2828   -1.1705    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    0.1833   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.2181    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    0.8801    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.6738    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    2.7033    1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.4080    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.3527    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    0.0845    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    0.8560    1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.0046    0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -1.5523    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -0.8400   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -0.5399   -2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    0.3576   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5843   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.5774   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -1.7621    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -1.6847   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.0040    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    0.1147   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    2.2223    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    1.1490    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    2.0907    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -1.8929    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.5621   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -1.5432   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3259   -0.4873   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -1.2615   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    0.4786   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.2633    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    1.2846   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142    0.5376   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -1.0727    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.0630   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.4335   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573    0.1929    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    0.1532   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    1.6768   -0.3004 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