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
    5.3124   -0.7297   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.2496    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    1.2402    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    0.7916   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.0736   -1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -0.3230   -2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.2608   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.1172   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -0.2418   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -0.9239   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.1169    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.2719    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    0.2298    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693   -0.1963    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960   -1.5494   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -1.2091   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -0.2560   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    0.7747    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -0.3547    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.9881    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    1.9518   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.8398   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.6902    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -1.3893    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627    0.0722   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -0.1738    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    1.3432    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    0.1287   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759    0.2447    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -1.2931    1.0546 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