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
   -5.8348   -0.4048   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    0.1865   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.9333   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -0.4614   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.3772    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    0.7378    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    0.8089    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    0.4153    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8264    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    1.5826    0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.3912   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.7304   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.2628    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -1.2352    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844    0.3000   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966   -0.4786    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -1.4031   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    0.7452   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    0.8891    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -1.5600   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.5910    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    1.4650    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -0.2389   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.2360   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    1.8284   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    0.7379    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.5379    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -1.7716   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.5123    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -1.4688    1.5587 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