Monomers

CID 92015609

Identifiers

IUPAC name
dibutan-2-yl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h8,10-11H,6-7H2,1-5H3/b9-8-
InchI Key
NGFDARIFSMXECL-HJWRWDBZSA-N
SMILES
CCC(OC(=O)/C=C(\C(=O)OC(CC)C)/C)C
Canonical SMILES
CCC(C)OC(=O)C=C(C)C(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C(/C)\C(=O)OC(C)CC
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
2.6161
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
   -3.6479   -1.6131    2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.8603    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -0.6229    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    0.1241    0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -0.3588    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.5249   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.4455   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.0044   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.8531   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0060   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.4364   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    1.2361   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    0.6592   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    0.4765    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    1.6020   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -1.3572   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    0.0223   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -2.3109    3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -2.1587    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -0.9513    3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    0.1387    2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886   -1.3258    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -1.6178    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    1.4330    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.2052   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -0.2660   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.4073   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    0.9680    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -0.6064    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.9236    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.3042   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    2.1678   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    0.7199   -3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -2.1655   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -1.5359   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.4402   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444   -0.1493    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929   -0.3840   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    1.1245   -0.1314 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  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
  8 16  1  0
  3 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  0
 13 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