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
    5.4858    0.3294   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    0.2335   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.9283    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501   -1.8609    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.0867    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.1167    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -0.3477    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -1.4219    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.6463    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    0.4361    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -0.7412   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    0.1336    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    1.7135   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   -0.2767   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -0.0478    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    1.4098   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -2.0159    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.8349   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -0.9002   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.5871   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.6447   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.9582    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.4829    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    0.6159    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.8517    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    1.6781   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    2.5683   -0.0368 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