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
    5.2656    0.5197    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.3117    0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -0.7324   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -1.4862   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -0.9267   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -0.1495   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -0.3609   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.3050   -1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.4978    0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    0.2942   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    0.4465   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    1.3453    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -1.0831    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    1.0272    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   -0.4634    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    1.1731    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069   -1.7322   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.6566    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    0.4478   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.3928   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -0.4098   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    1.4768   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.0455    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.3113    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -1.0556    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -1.8450   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.3963    1.2673 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