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
   -6.0019    0.5115   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    0.5187   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.0052    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -0.0596    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -0.8362   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -1.4999   -0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -0.8563   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -0.1481    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.1465    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.5685    1.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -0.8653    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -0.9123    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    0.4891   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    0.5250   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.2364   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    1.5012   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906    0.2064    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057   -0.0477   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196    1.5752   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -0.9381    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.7587    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -1.4568   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.4518    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -1.6392   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -1.2569    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.1797    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    0.8740   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.6106   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    0.2144    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -0.0906   -1.0306 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