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
    5.9305    0.2455   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.3496   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    0.3644   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    1.5462    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.2638   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    0.4362   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.1629   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.3459   -0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.5597    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    0.0171   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.1017    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.1985    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.3553   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5361    0.1600   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    1.3094    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439   -0.3324    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.2953   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4580    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436    1.5324    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    0.6323    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    1.8633   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -2.1337    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -1.1755    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -1.2351    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.3040   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -0.2954   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.3868   -1.7494 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