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
   -5.4730    0.6644   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    0.4628   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -0.5546    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.6678    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.5013    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -2.2024    1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.5476    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -0.8027    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.8433    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -1.5910    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -0.0603   -0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -0.0035   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.4695    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    1.8560    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439    1.6892   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901    0.6270   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -0.0609   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.1640   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.4460   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065   -1.5346   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -0.1640    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -2.2246    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.1615   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -1.0182   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    0.6991   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    0.5678    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -0.2620    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.9922    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    2.6485    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.9137    1.8412 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