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
   -2.1508   -1.4885   -1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -0.7698   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.0698   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -0.3213   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -1.2095    0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.4399   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.1844    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    0.9415   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    1.8326   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    0.7185    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    0.2241   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    0.8407    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -1.6380   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -2.4839   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -0.9880   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.4982    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    1.1869   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -0.5699    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.9107    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    1.0550   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -0.2464    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    1.7617    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.1055    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    1.0817    0.9394 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