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
    5.5046    0.4122    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    0.4361    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -0.5731   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.5222   -0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -0.4943   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    0.5181    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    0.6419    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464    1.6261    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -0.3103   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -0.1781   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.0451   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.2041    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -1.3774   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    1.0817    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.9502   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192   -0.5975    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -1.2736   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.2972    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.9887   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.9591   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    1.1143   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    0.8274    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -0.8258    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.5422    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -1.3337   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -1.3327   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.3332   -0.5818 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