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
    5.3730    1.8321   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    1.5250   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.8291    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.6021    1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    1.0868    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.7841    2.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    0.7442    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.0003    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -0.2937    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    0.1726    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.0655   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -1.3691   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -0.9382   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.5322   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -2.8815   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.4940    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    1.0280   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    1.8524    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    2.7796   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    2.4598   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    0.8764   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.4558    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    1.1171    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.3909    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -0.9397    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -1.2096   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076   -1.5478   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    0.9516   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    1.0126   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    0.8032   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -3.1916    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -3.3285    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -3.3557   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -0.3636    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.9099    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1650    1.7774 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