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
    5.3762    0.0217    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.0340    0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    0.3168   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    0.5553   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.3281   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.0680   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.0868   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    0.3417   -1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -0.1799    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -0.1965    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.5364    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.1224   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.2183    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    0.5147    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714    0.4652    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -1.0523    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    0.5515   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -0.1518    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -1.4684    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.2993    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.7696    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -1.3538   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -0.6465   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -2.0854   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    1.5012   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    1.8923    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.3679    0.2565 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