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
    1.5591    1.4625   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    0.0329   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -0.0180   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -0.6707   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -1.2534   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -0.6264   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.0162    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.0325    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    0.6514    2.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -0.6412    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.4155    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -0.3644   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.5795   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    2.1646   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    1.8609   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.5744   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -1.1535   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.5443    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089   -1.0380    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.4356    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    0.2464    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891   -1.0821    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -0.5264   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    0.6533   -0.1123 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