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
    4.4004    0.6780   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    0.8021    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -0.1695    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.0055    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.3774    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    0.5747    3.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.5459    1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.3562    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.5414    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    0.8951    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.3425   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    0.5108   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.7547   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -1.8800   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    1.6275   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -0.0581   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -1.5930    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    1.6231   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    0.5520   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.1450   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    1.8453    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473    0.5677    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    0.0674    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.8525    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    0.8173    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266   -0.6126   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -1.0132   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666   -1.6489    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -2.8414   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.9304   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181    1.7177   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    1.3295   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    2.5700   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.6746   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.2345   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -1.0378   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -1.9864   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -1.7449    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.2126    1.7202 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