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
   -2.1099    1.7029   -1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    0.6600   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    0.0488   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    0.1253   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    0.7672    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -0.5389   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.6230   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -0.0601    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.6149    1.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2319    1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -0.4031   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -1.3995    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.5673   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.2612   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    2.0442   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    1.1596    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -1.0747   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.1923   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.4107    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    0.0962    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -0.8541   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -2.2058    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.9157    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.9591    1.4743 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