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
    5.9424   -0.0504   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -0.3601    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.0297   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.6684   -1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.2692    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    0.1390   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -0.1206    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -0.7424    1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    0.3182   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    0.1406   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    0.7856   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.3621   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    0.7080    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    0.5760   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -1.0189   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    0.4674    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.8003    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6863   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    1.8368   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    0.6623   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.2823   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -1.9475    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -1.6024   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -1.6008    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    1.7283    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    0.0627    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    0.7831    1.3618 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