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
    6.0381    0.4496    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    0.7127    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -0.4172   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.1536   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -0.9307    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -1.9618    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -0.5848    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.4910   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    0.7949   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    1.7978   -0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.0482    0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    0.1321    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161   -1.0051   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -0.8393   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    0.2529    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.4096   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.6302   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698   -0.6198    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.8143   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597    1.0114    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.8499    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    1.6490   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3448    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.2252    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.0541   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -1.0463   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.9884    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6963   -1.2164    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    0.2018   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102   -1.4573   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -0.4501    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    1.2778    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.1376    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.8339   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    2.2079   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    1.8911   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -1.5893   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    0.2425   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -0.7033   -1.3821 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