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
    6.1201    0.1401   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -0.3280   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.7579    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.4394    0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.6233    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.3703    1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.8922    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -0.1157   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.3493   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -1.3409    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.4918   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    0.2797   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089    0.3893    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021    0.1608    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -0.7030    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    0.8637    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704    0.5668   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.2342    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -0.5342   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    1.6517   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.9905    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -1.7381    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.7261   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.0930   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -0.7012   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -0.2876    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.4243    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748   -0.1217    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344   -0.7138   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5926    1.0785   -0.1565 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