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
   -4.2728    1.5006   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    0.0543   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -0.6878    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -0.6247    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -1.1440   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.7192   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.0203   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.4219    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -0.3030    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.2703    1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -0.7837   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.6238    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.7645    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.6586    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    1.6538   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    2.2042   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    1.7063    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    0.0678   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -0.4128   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -0.1673    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   -1.7598    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -1.4322   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -0.0280    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -1.2248    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -1.0987   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    1.3002   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.3407    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    0.3652    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -0.0974   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    1.6627    0.2780 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