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
   -5.7797    0.8719    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    0.9737   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.4257    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -0.4914   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.0966   -1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    0.3695   -2.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.1776   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.6529   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -0.7474   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.3788   -1.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.2412    0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -1.3869    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -0.0871    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    0.9206    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    1.3973    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1135   -0.1665    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    1.3584   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.3493   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    1.6507    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -1.0764   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -0.8187    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    0.1423   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -0.9759    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.7679    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -2.1150   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    0.3260   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.3274    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.9623    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    0.7328    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    0.8787    1.9872 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