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
   -1.9780   -1.8120   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.7834   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.4316   -0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -0.6623    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -1.2324    1.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.2641    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    0.3310   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.7246   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    0.4962    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    1.3513   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.3657   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.4559    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -1.4331   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -1.9368   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.7733   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.2755    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.4823    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    0.5367   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    1.9121   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.7871   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -0.0369    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    2.0334    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    2.1206    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    1.0092    1.7022 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