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
   -3.6142   -0.8451   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    0.3530    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    1.4460    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.1786    0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.3892   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -0.2544   -1.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.2426   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -0.5446   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.6938   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -1.4506   -1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -0.0232    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.2130    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -1.6188   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -0.6576   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143   -1.3833   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    0.8235    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -0.0133    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    2.2698    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    1.9875   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.7889    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -1.0819   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    0.4547    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -1.2629    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    0.1085   -0.1379 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