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
   -2.3086   -0.7469   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    0.2347   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.5062    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -0.4519    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.2839   -0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.2379    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.3586    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.7236   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.0609   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -0.9891   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    1.1589    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478    1.9019   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -1.8110   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -0.6259   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -0.6804   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.8228   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.8388    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -2.0326    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -0.3438   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.5998    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    1.9427    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    2.7758    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    1.2685   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    2.2968   -1.1457 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