Monomers

CID 92015609

Identifiers

IUPAC name
dibutan-2-yl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h8,10-11H,6-7H2,1-5H3/b9-8-
InchI Key
NGFDARIFSMXECL-HJWRWDBZSA-N
SMILES
CCC(OC(=O)/C=C(\C(=O)OC(CC)C)/C)C
Canonical SMILES
CCC(C)OC(=O)C=C(C)C(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C(/C)\C(=O)OC(C)CC
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
2.6161
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
    3.3369   -1.4369    2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.1139    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.3860    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.5374    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    1.7431    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    2.7562    0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    2.0027   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    1.0201   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.2627   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    2.4153   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.2789   -0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    0.4855   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364   -0.1892   -2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -1.6515   -2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.1910   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -0.3550    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -0.5091    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -1.5659    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -2.2304    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.5766    3.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.6274    3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.1324    2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.3772    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    3.0190   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.5832   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.2836   -3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.0471   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -1.9463   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -2.1193   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106   -2.2083   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    0.1834   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -0.7506    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    1.0264    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -1.0707   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.7226   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -0.4379    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -1.2969   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -1.0111    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    0.0983   -0.6826 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
 12 15  1  0
  8 16  1  0
  3 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  7 24  1  0
 12 25  1  0
 13 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