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
    5.4754   -1.5963   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -0.4539    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    0.6137   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.1234   -0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    0.5420    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    1.4158    1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    0.0043   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.4057    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -0.1513    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -1.0240   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.2203    0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -0.3403    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    0.8137   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3608    0.3810   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -1.0707    1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    1.2935   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -1.1628   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -2.2650    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -2.2311   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091    0.0167    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -0.8450    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    1.3776    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.7429   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    1.1654    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -1.0804   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    1.2874   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    1.5643    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437   -0.6540   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0944    0.6495    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6500    1.0257   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -0.9689    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -2.1351    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -0.6074    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    2.3684   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    1.2696   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    0.7910   -2.1535 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