Monomers

Fumaric acid 1-methyl 4-tert-pentyl ester

Identifiers

IUPAC name
1-O-methyl 4-O-(2-methylbutan-2-yl) (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-5-10(2,3)14-9(12)7-6-8(11)13-4/h6-7H,5H2,1-4H3/b7-6+
InchI Key
ZUXMGIMZRCLDCZ-VOTSOKGWSA-N
SMILES
COC(=O)/C=C/C(=O)OC(CC)(C)C
Canonical SMILES
CCC(C)(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)(C)OC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.4474
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

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.9887   -0.0500   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.0583   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    0.3803   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    0.5922   -2.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    0.4748   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    0.2599   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    0.3613   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    0.6544   -1.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    0.1382    0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    0.2025    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.7815   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -0.6865   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -0.2410    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    1.5949    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397   -0.1827    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -0.9566   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.8634   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    0.7294   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    0.0067    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -1.8294   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.5952   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -0.8824   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -1.4780    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.2771    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.5746    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    0.5885    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -1.1048    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    2.3020    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.7256    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.8574   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 10 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers