Monomers

DI-Sec-butyl fumarate

Identifiers

IUPAC name
dibutan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+
InchI Key
MWJNGKOBSUBRNM-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(CC)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)CC
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
2.226
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

 36 35  0  0  0  0  0  0  0  0999 V2000
    4.9159   -0.0142   -2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -0.3688   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    0.5946    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.4427   -0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.0373    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.2298    1.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -0.0736   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -0.4599    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -0.5538    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.2851   -1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.9614    0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.0871    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -0.0910    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    1.3308    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276   -2.4859    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    2.0177   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    0.4228   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    0.7294   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -0.9303   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165   -0.3863   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -1.3849   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.3448    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    0.1596   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.7034    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -0.7974   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -0.2685    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431   -0.2209    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145    1.7839    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495    1.3144   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    2.0022    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291   -2.4734    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611   -3.1115    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -2.9950   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    2.0719   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    2.3907    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    2.6394   -0.1943 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
  3 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  7 23  1  0
  8 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
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers