Monomers

1-O-methyl 4-O-propyl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-6-12-8(10)5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4+
InchI Key
JZVAJEKUWCBLKD-SNAWJCMRSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OC
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
52.6
MolLogP
0.6688
H Bond Acceptors
4
H Bond Donors
0
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
   -3.4119   -0.9158   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.1422    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    1.0583    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    0.9210    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    0.5515   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    0.2780   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    0.4470    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.0849   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -0.0055    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    0.2599    1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -0.3857   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.4761   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.6212   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.2736   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.5909   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -0.8054    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675    0.1254    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    1.7976   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    1.5877    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.6785    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.1466   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    0.0855   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   -1.5310   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    0.0185    0.7619 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 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