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
    5.4531    0.1468    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    0.2890    0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.7616    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.8774   -0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.5436   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    0.6434    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.8072    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    1.9075    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.2631   -0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.0679   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.3860    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.4407   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    0.9061   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -0.2792    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    1.1481    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -0.5969   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.3956   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.4616    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.4327    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    1.2532    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.6086    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.5037   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -1.6202   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -2.2564   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    0.6104   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    1.9085   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    0.9625   -2.2079 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