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
   -2.0192    0.8114    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.2091    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -0.3127    0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    0.2440   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    1.2019   -0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.1985    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.3323   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.1403   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -1.0834    0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    0.3952   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -0.8535   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.2425   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.4273    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    1.9226    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    0.5330    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.0134   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -1.0018    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.1549   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    0.3017   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -1.5803    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.4360   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    0.8646   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -0.3158    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.7349   -1.5083 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