Monomers

4-O-tert-butyl 1-O-(3-methylbutyl) (E)-but-2-enedioate

Identifiers

IUPAC name
4-O-tert-butyl 1-O-(3-methylbutyl) (E)-but-2-enedioate
InchI
InChI=1S/C13H22O4/c1-10(2)8-9-16-11(14)6-7-12(15)17-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+
InchI Key
RPMOGNGFDKQDPK-VOTSOKGWSA-N
SMILES
CC(CCOC(=O)/C=C/C(=O)OC(C)(C)C)C
Canonical SMILES
CC(C)CCOC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)CCOC(=O)/C=C/C(=O)OC(C)(C)C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.4736
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

 39 38  0  0  0  0  0  0  0  0999 V2000
    5.7975   -0.8682   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.3702   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    0.4429   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -0.7561   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.7533   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.2016    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.1804    0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    0.1531    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    1.0802    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    0.9985    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    1.8681    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.0700    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -0.1803   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783   -1.4588   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    0.9903   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -0.3680    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.4387    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -0.5469   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -1.3829   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -1.5161   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    1.2999   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    1.3506   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.4650   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -0.8739    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.6894   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.6937   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    1.9377    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.6044   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0789   -1.4490   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631   -2.3522   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    1.8233    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    0.6648   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    1.2885   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885    0.5816    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3210   -0.8004    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.1199    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    0.5722    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    1.2803    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -0.5043    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  2 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  8 26  1  0
  9 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers