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
   -2.6050   -0.8511   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.1937    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -0.6193   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.2687   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    1.4739   -0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -0.1211   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    0.8161   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.4422   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963   -0.7519   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    1.3990   -1.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -0.4810    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    0.0264    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.1780   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -1.0285   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.8211   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.9248    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.1619   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    1.8664   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.1221   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.0112    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.5732    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    1.0511    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -0.0091    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.6118    3.1394 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