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
0.6945 -0.6669 1.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 -0.5644 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 -0.9382 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3039 -1.3780 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6201 -0.8430 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 -0.0898 -0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 0.2700 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 -0.7011 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 -0.6366 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.4567 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 1.7284 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1646 2.2528 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 1.5940 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 2.2495 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 -1.6548 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7295 -1.4697 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 -0.4383 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -0.1408 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 -1.8311 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -1.6742 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4245 -1.5614 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8281 0.3035 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 2.3980 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 3.3354 -0.3191 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