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
    5.9457    0.1612    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    0.5810    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.1554    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -1.2615    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    0.3178    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -0.4088    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.0569   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    1.1793   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -0.6686    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -0.1787   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    0.0366   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    1.1403    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.1534    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -0.0971    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    1.0260    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -0.6991   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    1.2760   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.3531    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -0.7068   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.1853   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    1.0825   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    1.2190    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    1.0580    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    1.9864   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.6317    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -1.8492   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -1.7721    1.1631 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