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
    4.9812    0.5967    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596   -0.1821   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    0.1770   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -0.1488   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.1025   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.6082   -2.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -0.2127   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.0468   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.2642   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.0147   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -0.8148    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.1101    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    0.1505    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058   -0.1211    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    1.0484    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -0.1209    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    1.3612    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.1554   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -1.2854   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -0.2971   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    1.2948   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -0.6389    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.4813   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752   -1.6661    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -1.7263    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    0.7701    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    0.6704    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    0.7464    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -1.0634    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754   -0.1866    2.7309 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