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
    5.9752    0.2200    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    0.6747    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -0.0921    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -1.3121    0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    0.4759   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.2953    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    0.2359   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    1.4465   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -0.5765    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.1849   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    0.3730   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -1.3880    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.8533    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545   -0.7944    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    0.9562    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    0.2062   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    1.5159   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -1.3624    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    0.4762   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    1.3982   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -0.3038   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -2.0537   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.9848    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -1.8887    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.4520    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    1.0034    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    1.8070    0.7954 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