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
   -5.8666    1.4305   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    1.4560   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    0.3637    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    0.3899    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187   -0.6813   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -1.6895   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.6083   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -1.5973   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -1.4406   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -2.3657   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -0.2802    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.1224    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    0.9751   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881    1.1279   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    0.0771    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.8466   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    0.5258    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102    1.5252   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    2.3027   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157    0.4896   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    1.2218   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    2.4428   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -0.6086   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    0.3241    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -1.0709   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.9332   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.6741   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    1.0395   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    2.1599   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    0.3702    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.4485    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.2372    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.1654    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -3.5887   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -3.3249   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -2.6674   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.4016    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455    0.6222    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    1.3633    2.1132 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