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
   -4.7246    0.0979    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    0.4425   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -0.7586   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.6006   -0.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.3394    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -0.2314    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -0.1803    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.0691    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.2312    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    0.4691    1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    0.1221   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.2823   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    0.9446    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -0.1133   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -0.7768    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165    1.3233   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.7202    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.6644   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -0.9079   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -0.2665   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.1642    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.1276   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -0.4638    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    1.3088   -0.1309 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