Monomers

2-Butenedioic acid (2E)-, 1,4-dipropyl ester

Identifiers

IUPAC name
dipropyl (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InchI Key
DSTWFRCNXMNXTR-AATRIKPKSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Canonical SMILES
CCCOC(=O)C=CC(=O)OCCC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.449
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

 30 29  0  0  0  0  0  0  0  0999 V2000
   -6.2752    0.3343   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    0.7803   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.2876    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.1333   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -0.6403    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -1.8010    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.2512    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -1.0604    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.6599    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -1.4298    0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    0.5676    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    1.1930   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    0.6899   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -0.6854   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564    0.4907    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -0.7219   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031    0.9521   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    1.0571   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.7020    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -0.5423    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -1.1991   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    0.7419   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -2.0453    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    1.3293    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    2.2843   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    0.8118   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.3780   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565   -0.7947    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087   -0.8238   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.5028   -1.1889 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
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 12 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
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers