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
   -2.7817    0.2391    2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    1.0706    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.5138    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.1965   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -0.7086    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.5068    1.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.7182   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.1379   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.0967   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.9176   -2.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.8045   -1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.8112   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -0.8284    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    0.2614    2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.6156    3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    2.0360    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.4559    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    1.3062   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -0.3441   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.4357   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    0.8496   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -1.7423   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.0833   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -0.8804   -3.0708 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