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
    5.0401    1.2146   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -0.2084    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -1.0344   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -0.4941   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.0592   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -2.0479   -1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.5396   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.0546   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.5277   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -1.0412   -1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    0.5526    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    1.0810    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    0.0750    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7553    0.8124    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.1740   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    1.6135    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    1.7830    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -0.3369    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -0.5808    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302   -2.0855   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.9771   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    0.3025    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -1.8963   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    1.4689   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    1.9476    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -0.7816    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -0.1838    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    1.5578    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226    1.2426    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789    0.0236    1.5214 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