Monomers

Fumaric acid 1-ethyl 4-methyl ester

Identifiers

IUPAC name
4-O-ethyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C7H10O4/c1-3-11-7(9)5-4-6(8)10-2/h4-5H,3H2,1-2H3/b5-4+
InchI Key
JDOZUYVDIAKODH-SNAWJCMRSA-N
SMILES
CCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.8711   -0.7053   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    0.6630   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.6183   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -0.1435    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.8017    1.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -0.1750    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    0.5291   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.5102   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    1.1865   -1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -0.2615    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -0.3097   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.2812    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -0.5174   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.2345   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    1.3426   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    1.0958    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.7680    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.1196   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -1.3396   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.3322   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    0.1403    0.8444 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers