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
   -2.2438   -0.2629   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.1169    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.5407    0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    0.1726   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.4414   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.4193   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    0.3416   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -0.2762   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -1.5268   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    0.5649   -0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -0.3489    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.4053    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    0.5550   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.4520   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -1.1554   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    1.2209    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.4852   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    1.4259   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6298    0.1483   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.4209    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.2085    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -0.0997    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    1.4562    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    0.3475    2.2106 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