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
   -1.5936   -0.4028   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    0.0935   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    0.3420   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    1.5517   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    2.4927    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    1.8873    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.1406   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -0.2704   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.8774   -0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.0839   -0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.8128    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.9495    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.2697   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -0.3152   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.4678   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    1.0736   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    2.9618    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.6087   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -2.0156   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -0.4110    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.8400    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    0.0138    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -1.7891    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -1.1998    0.0541 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