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
   -1.9426   -2.1526   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.7139    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -0.4302    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -0.0029    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.1074    2.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.3068    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    0.2226   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.5420   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.9199    1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.4510   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    0.1606   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    1.6343   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -2.3320   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.3044    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -2.8406    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.5460    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    0.6319    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -0.1011   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    0.4781   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -0.0644   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -0.0135   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    1.7394   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    2.2151   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    2.0925    0.1403 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