Monomers

2-Ethylidene-3-oxobutyric acid methyl ester

Identifiers

IUPAC name
methyl (E)-2-acetylbut-2-enoate
InchI
InChI=1S/C7H10O3/c1-4-6(5(2)8)7(9)10-3/h4H,1-3H3/b6-4+
InchI Key
APFYEWRWAZDBLH-GQCTYLIASA-N
SMILES
COC(=O)/C(=C/C)/C(=O)C
Canonical SMILES
CC=C(C(=O)C)C(=O)OC
Isomeric SMILES
C/C=C(\C(=O)C)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O3
Heavy Atom Count
10
Molecular Weight
142.154
Exact Molecular Weight
142.063
Valence Electrons
56
Radical Electrons
0
tPSA
43.37
MolLogP
0.6947
H Bond Acceptors
3
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

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.3260   -0.6772   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.0829   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -0.5409   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -1.7958   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.1946    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -0.4365    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -1.9144   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6449    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    2.2655    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    2.4720    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -1.7541   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -0.3243   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.4221    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.1586    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -2.4194    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -2.3585   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.1866    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    3.4872    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    2.4746   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594    2.0496    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers