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
    6.0994    0.1962    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -0.1252    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    1.1033    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    0.9076    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.0164    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -0.6861    1.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -0.2226    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.4773   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.2958   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    0.9341   -1.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -0.6346   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.9166   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    0.2782   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058   -0.1371   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -0.2519    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    1.2848    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -0.2089   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -0.9803    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.4219   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.4744    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    1.9104   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718   -0.9631    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.1963   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.3219   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -1.7159    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.6882    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072    1.0932   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437   -1.1067   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8350    0.5972   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965   -0.1636   -1.6537 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