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
   -4.6896    0.0739   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    0.3332   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -0.9232    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -0.6982    0.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.3706   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.2519   -1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.1688    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.1470   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    0.3489   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    0.6497   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    0.2123    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    0.4094    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180    0.7952   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -0.9641   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474    0.1446    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.6960   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    1.1720    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -1.7679   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -1.1375    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.2743    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    0.2541   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    0.8940    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    1.0077    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -0.5816    1.0593 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