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
   -2.4629   -1.8609    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -0.5863   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -0.4640    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -0.3049   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -0.2576   -1.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -0.1917   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.0369   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    0.0721   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.2191   -0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.0221    1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    0.6412    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    1.8413   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.6683   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -2.1965    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -1.6693    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.5390   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -0.2362    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    0.0038   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    0.5188    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.6277   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.6567    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.0293    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    1.6250   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    2.7545   -0.4175 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