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
   -2.3208   -1.6344   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.3165   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -0.3223    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.1530   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.0211   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -0.1628    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    0.0104   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    0.0053    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.1612    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    0.1856   -0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.8492   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.8278    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -2.3024   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.1553    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -1.4721   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -0.1481   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -0.3057    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    0.1610   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    0.2004    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    1.7670   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.9489   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    1.6814    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993    0.9892    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.0784    1.7814 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