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
   -4.6883    0.3729    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    0.4816    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.6979   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.5353   -1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -0.4321   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.4974    1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -0.2544   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.1631    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.0144   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    0.0829   -1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    0.1061    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    0.2775    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -0.3169    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    1.3942    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177    0.0675    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    0.6351    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    1.4160   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -1.5970    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -0.9696   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -0.1963   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.2189    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -0.0067    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    1.3634    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477   -0.3261   -0.3175 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