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
    4.6439   -0.5601    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -0.6788    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.6408   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.5485   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.2639   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -1.0141   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.2039   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.5983    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    0.6615    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    1.4446    1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -0.1188   -0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -0.0242   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142   -1.5474    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    0.0929   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -0.0736    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.4605   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.9355    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.0347   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.3553    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -0.8646   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.2297    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    0.2603   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899    0.8411    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7992   -0.9624    0.2268 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