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
    5.7221    1.0910   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.0760    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.1975    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -0.3884   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.5005   -0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    0.4918   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    1.5738    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    0.2906   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    1.2432    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    1.0769    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    1.9975    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.0704    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -0.2428    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -1.6142   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -0.1699    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    0.7746   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727   -1.3627    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571    0.7383   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    1.4067    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    1.9452   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    0.0327    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -1.1058    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    0.7243    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -1.2843   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.5017   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -0.6326   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    2.1544    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496   -2.3543    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -1.8538   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780   -1.5985   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740   -0.5925    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    0.8751    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.8203    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    0.5716   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    1.8062   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5338    0.5737   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -1.5302   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -1.2747    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -2.1998    0.8518 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