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
    5.5020    0.0872   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    0.0651   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.0547    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.0651    1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    0.0325    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.0216   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -0.0007   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -0.0123   -1.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -0.0103    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -0.0319    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.1389   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -1.3461   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    0.0500    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    0.6689    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -0.9525    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    0.5374   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    0.0247    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.0292   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.9922   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    2.0421   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    1.3239   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -1.5132   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -2.1374    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -1.2770   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    1.0023    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -0.7759    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -0.0782    1.5866 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