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
    5.5315   -0.2472    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.4159   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.6131    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    1.7278    0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.4204    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.7305   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.8900   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.9557   -0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    0.2069   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    0.1923   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -0.8360    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   -0.1719   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    1.5646    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    0.0953    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    0.3997   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -1.2689   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    1.2557    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -1.5616   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -0.3032    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -1.5409    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -1.4079    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.2025   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.2909   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    0.1811   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    2.3090    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    1.5778    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660    1.8745   -0.4643 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