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
   -4.6783   -0.3946    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    0.1854    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -0.2219    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.4065   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.2395   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.5005    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.8846   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.8606   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.1549   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.5596    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249    0.2894   -0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -0.4114   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681    0.4346    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -1.0854    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937   -0.9868    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -0.1161   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    1.2943    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    0.2273    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.3219    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    1.5062   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    1.4681   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -1.4213   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    0.0988   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -0.4602    0.8671 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