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
   -2.0961   -0.8538   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.1857   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    0.2719   -0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -0.1942    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -1.0697    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    0.2788   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.1787    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    0.2824   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    1.1712   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -0.2002    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    0.8881    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.2233    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -1.9260   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.7900   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -0.3886   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -0.9603    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.0341   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.9399    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430    0.4359    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.6136   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    1.4428    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    0.1393    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    0.7398    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -0.8341    0.4173 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