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
    5.9222   -0.0934   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    0.4900   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -0.2548   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -1.4587   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.3306   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -0.4094   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    0.1824    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.3998    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -0.5250   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.0919    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    1.2197   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.8796   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    0.6020    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -0.1291   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.5369    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155   -1.0922    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    1.3742    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -1.4591   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    2.1254   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    0.9481   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636    1.3429   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581   -0.5814   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -1.8955   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.9594    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    1.5697    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.6590    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.1569    2.2082 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