Monomers
Poly(2-((7-oxo-1,3,5-cycloheptatrien-1-yloxy)carbonyl)-2-methylethylene)
Identifiers
IUPAC name
(7-oxocyclohepta-1,3,5-trien-1-yl) 2-methylprop-2-enoate
InchI
InChI=1S/C11H10O3/c1-8(2)11(13)14-10-7-5-3-4-6-9(10)12/h3-7H,1H2,2H3
InchI Key
BHKQCZGFIQOMFC-UHFFFAOYSA-N
SMILES
O=C(C(=C)C)Oc1cccccc1=O
Canonical SMILES
CC(=C)C(=O)OC1=CC=CC=CC1=O
Isomeric SMILES
CC(=C)C(=O)OC1=CC=CC=CC1=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H10O3
Heavy Atom Count
14
Molecular Weight
190.198
Exact Molecular Weight
190.063
Valence Electrons
72
Radical Electrons
0
tPSA
43.37
MolLogP
1.5283
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
1.2688 -1.4158 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 -0.2066 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 0.2386 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 1.5074 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -0.7942 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 0.6933 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 0.2581 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 0.2336 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 0.3005 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 0.1268 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -0.3970 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 -0.5804 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 -0.1121 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 0.0058 -2.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4055 2.2104 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2091 1.8530 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 -0.3441 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -1.3088 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -1.4962 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 0.1529 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 0.5217 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7748 0.4156 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 -0.6980 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -1.1647 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
3 5 1 0
2 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
13 7 1 0
4 15 1 0
4 16 1 0
5 17 1 0
5 18 1 0
5 19 1 0
8 20 1 0
9 21 1 0
10 22 1 0
11 23 1 0
12 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers