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
    1.8763   -1.3281    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.5410   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.2481    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -0.6558   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.2993   -1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -0.3520   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    0.3199    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    0.6428    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704    0.2822   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    1.3445    1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    0.7974   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.6251   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -1.3217    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -2.4152    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -0.8709    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.1063   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -0.6688   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    0.6419    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    1.5606    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    1.3731   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    1.2879    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.4119    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.1079   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    1.6279   -0.7029 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