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
1.1221 -0.1824 -1.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 0.0387 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 0.1289 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 0.3588 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9191 -0.0416 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 0.1924 0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 0.1018 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 1.2722 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 1.4340 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7530 0.4925 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 -0.8911 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 -1.6181 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 -1.1928 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 -2.0731 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 0.4832 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3539 0.4339 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 0.2678 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 0.5557 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 -1.1316 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 2.1674 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 2.4843 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 0.8456 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6283 -1.4454 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -2.6813 -0.1582 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