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
   -2.0816    1.2732   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.5535    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.7805   -0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -0.2936   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -1.4251   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.0014   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.7801   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -2.2225   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -2.8113   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -3.0401   -0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    1.1259    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.8866    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.7693   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    1.2726   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    2.3070   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.5347    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.0921   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.2512   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -3.9594   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    2.2363    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    0.6340    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    0.3720    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    1.8157    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    0.1979    1.1012 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