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
   -1.6994    1.2973    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.1899    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -0.3098    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.1867    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    0.4374   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.7355    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -0.7287    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -0.1635   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -0.2491   -1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.4933   -2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -0.8488    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -0.2054   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.9059    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.9712    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.9338    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    0.6889   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.2557    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -1.2380    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    1.2667   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.3587    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.6236   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    0.6778    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -0.9659   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.0074   -1.3868 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