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
    5.5948    0.2168    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.1168    0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    0.6579    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.6684   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    0.3996    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.1646   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.9262   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.7144   -1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.1194    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -0.3083   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -1.5404    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    0.8563    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -0.5671   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.4942   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.6261    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    1.1154    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.4472    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    2.0094   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -1.9250    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -1.2038    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -2.3294    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    1.1427   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.7188    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    0.5846    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.8397   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    0.3130   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.4163   -1.6482 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