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
    5.4000    0.8299    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.4962    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.8252    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -1.7096    0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.1582    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.1886    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -0.5353    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.7319    0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    0.4468    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    0.2644   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.4539    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -0.4876   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    1.6280   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995    0.5565    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    0.3927   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635    1.9349    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -2.1855    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    0.8578    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -1.5534    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.0781    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.2166    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -0.6618   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    0.0767   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -1.4883   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.2648    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    1.4761    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    2.0491   -1.1202 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