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
   -3.6793    1.1422   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.1950    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.1293   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -0.6189   -0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.3061   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.4256   -0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -0.7937   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.3738    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.8891    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    1.9775    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.0902    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    0.4830    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    1.5345   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    1.0558   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    1.8731    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -0.6829    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.0824    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -1.3428   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -2.0626    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -1.3940   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    0.9953    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.3833    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    1.3250    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    0.6773   -0.8922 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