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
   -2.3244    0.1257   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.6254   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.4543   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.4467   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -2.6293   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -1.1620   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.0792   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669    0.4089   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -0.5273   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    1.6796    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -0.2081    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.2622    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    1.1694   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -0.4218   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    0.2124   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -1.7074   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -1.9729   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.8849   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    1.7835    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -0.7611    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -0.5300    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    1.4985    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    1.4627    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    1.8793    0.6864 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