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
    6.0009    0.3038   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    0.1865   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.8668    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -1.0992    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -0.1262    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.0160    0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.3722    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    0.6004    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    0.4455    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    1.4482    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -0.7002    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -1.0402    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489   -0.4175   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.0453   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    0.1444    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837    1.3446   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769   -0.3864   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    1.1809   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856   -0.1576   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -0.5969    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -1.8143    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -1.3424    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    1.5710    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -0.9810    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -2.1649   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -0.7328   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -0.8899   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    1.6302   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    1.2680   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    1.5036    0.0091 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