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
   -2.3398   -1.5243    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.3220   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.1305    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.2292   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.5165   -1.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.0172   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.1231   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.0802   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.3691    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -0.0452   -0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    0.8983   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    1.3043    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -2.3422    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -1.8674   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.3631    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.5694   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.2334    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -0.3781   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.1948   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    1.7113   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.6440   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.6780    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    1.3292    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    2.3752    1.0704 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