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
    5.5091    0.6251   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.4035   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.8259    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -1.7058    0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.0481    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -0.1373   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -0.4092   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -1.5492    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    0.4916   -0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.2773   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -0.0699    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    1.5874   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.8144   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -0.3030   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674    1.3391   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    1.1644    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -2.0146    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    0.8253   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    0.1903    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.1271    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    0.5204    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    1.7844   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    1.5897   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    2.3818   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -0.6130   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641   -1.8054   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -0.7576   -2.3048 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