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
    5.5428   -0.5717   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.6677   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    0.2442   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1887    0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    0.1499   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.0390    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    1.0045    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    1.8672    1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    0.0026    0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -0.0684    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    1.1636   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -1.2692   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -0.2516    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194    0.1977   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -1.5286   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023   -0.2810   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.6566   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.8583    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    1.8002   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.9174   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529    1.7703    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.3238   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -1.2880   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -2.2206   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -0.9814    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    0.7422    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -0.5289    1.4065 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