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
    3.6610    1.8822    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    1.6266    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    2.2561    2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    3.1024    2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.0611    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    1.2757    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.3608    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.1721    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -0.4176    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.3090   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.9834   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -2.4002   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -0.6449   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    2.2218    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.7066    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0051    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    2.6732    3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    1.2924    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -2.2537   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -2.9287   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -1.3610   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -2.4209    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -3.3901   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -2.1346   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.3135   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -0.4123   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -1.2932   -3.0156 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