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
   -2.2265   -1.0400    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.3517   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    0.0634    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.3830   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.1502   -1.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.0346    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -0.4039   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    0.0394    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -0.3806   -0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.8965    1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    0.8815   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994    0.5799   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -1.9182    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -0.2923    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -1.3383    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -1.0219   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.7100    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -1.0646   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568    1.5555    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    1.5293    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    1.3909   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    0.2263   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -0.1145   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.5521   -1.3477 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