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
   -5.0866   -1.1873   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.3072    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    0.6398    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    0.2164    1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.6113    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    1.4075   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.1011    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.4611    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.0403    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -0.8381    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.3748   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1275   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    0.5023   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959    0.0650   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -1.6419    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235   -1.4116   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -1.6595    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.8791   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    0.6178    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    1.7185    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    0.1031    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.6071    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    1.1645   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.1599    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -1.2258   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    1.6058   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    0.2590   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    0.9030   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -0.7254   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629   -0.3767   -2.1124 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