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
    5.8731    0.3894    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    0.8283    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.0057   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.1499   -0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    0.4971    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.3150   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    0.1669   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    1.3285    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.6685   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -0.2763   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -1.4683   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0672    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.8902   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5312    1.2422   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -0.0612    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002   -0.3652   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    1.4833    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.3247   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.2901    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -1.2238   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -1.7866   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.1268    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5358    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.0443    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    1.8630   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    0.8555   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    0.7654   -2.0870 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