Monomers

sec-Butyl fumarate

Identifiers

IUPAC name
(E)-4-butan-2-yloxy-4-oxobut-2-enoic acid
InchI
InChI=1S/C8H12O4/c1-3-6(2)12-8(11)5-4-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b5-4+
InchI Key
GTVVADNAPPKOSH-SNAWJCMRSA-N
SMILES
CC(OC(=O)/C=C/C(=O)O)CC
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)O
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
63.6
MolLogP
0.9689
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.2671    1.6692    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    0.5316    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    0.2137   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.2612   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.6225    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -0.0842   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.1063   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.2086   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.5685    1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    0.1137   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -0.7021    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.9444   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    1.5376    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.6408   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    2.6641    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    0.8136    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -0.3765   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -0.4156   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    0.3556    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -1.5481    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -0.5110    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -2.0310   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -0.4142   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -0.5429   -1.3319 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers