Monomers

t-Butyl methyl fumarate

Identifiers

IUPAC name
4-O-tert-butyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-9(2,3)13-8(11)6-5-7(10)12-4/h5-6H,1-4H3/b6-5+
InchI Key
LEKWCGTZPGQABT-AATRIKPKSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)(C)OC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0573
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

 27 26  0  0  0  0  0  0  0  0999 V2000
    5.4629    0.8099   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    0.7893   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.3174    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -1.2630    0.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.2765    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.7387   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.7634   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.7074   -0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -0.3163    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -0.3642   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.7997    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.6293    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.4046   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    1.4468   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -0.2464   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    1.1799    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -1.1265    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    1.5745   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    1.0018    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    1.7209    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.5334    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -1.5454    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -2.4490    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -1.9127    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782   -1.1147   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.6049   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -0.7047   -2.1754 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
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
 11 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
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers