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
   -1.8744   -0.9104    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -0.2869    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.5189    0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    0.2450   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.7706   -0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    1.1533    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    1.1317   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.2006   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.7775   -1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    0.3319   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    0.4451   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075   -0.5020   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -1.9052    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.2343    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -1.0836    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.1231   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.0328    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.9756    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.5006   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    1.1968    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    1.0128   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -1.5620   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.3083   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546   -0.2800   -0.3654 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