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
   -4.7756    0.4637    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    0.5171   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.8681   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.9924   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -0.3649    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.3520    1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.5446   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.0612    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -0.0714    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.8147   -0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.5648    0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036    0.4084    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    0.6469   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    1.2463    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.5242    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    0.9255   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.1835    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -1.5201   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -1.2724    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.1649   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.6989    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.4145   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2925    0.1756    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1396    1.3083    0.1098 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