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
   -1.3317   -2.2734   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   -0.7987   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.4806    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    0.3056    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.7363   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    0.6751    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.4369    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    1.8093    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.3787    2.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    2.6080    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -0.2371   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -0.5253   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -2.6249   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -2.4803   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -2.8713    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -0.3385   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.3266    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    1.7992   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    3.1966    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    0.8513    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -0.7196    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    0.4046   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.8810   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.2972   -0.8813 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