Monomers
Ferrocenylmethyl acrylate
Identifiers
IUPAC name
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl prop-2-enoate;iron(2+)
InchI
InChI=1S/C9H9O2.C5H5.Fe/c1-2-9(10)11-7-8-5-3-4-6-8;1-2-4-5-3-1;/h2-6H,1,7H2;1-5H;/q2*-1;+2
InchI Key
YGIYTECLTHOHLV-UHFFFAOYSA-N
SMILES
[cH-]1cccc1.C=CC(=O)OC[c-]1cccc1.[Fe+2]
Canonical SMILES
C=CC(=O)OC[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]
Isomeric SMILES
C=CC(=O)OC[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C14H14FeO2
Heavy Atom Count
17
Molecular Weight
270.109
Exact Molecular Weight
270.0343
Valence Electrons
90
Radical Electrons
0
tPSA
26.3
MolLogP
3.0377
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
2
MOL File
RDKit 3D
31 30 0 0 0 0 0 0 0 0999 V2000
0.6326 -0.9645 -0.0459 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1214 0.3106 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 1.1733 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0778 0.3928 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -0.9292 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 0.0244 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 0.3154 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 -0.3777 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 -1.2528 -0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -0.1028 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 -0.7398 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 -0.1450 -0.3468 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.3363 -0.6155 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 0.1726 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 1.1616 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1540 0.9564 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Fe 0 0 0 0 0 15 0 0 0 0 0 0
1.2347 -1.8668 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 0.5928 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 2.2748 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 0.7738 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 -1.7575 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1108 0.5222 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7021 -0.7215 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 1.0692 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 -0.5421 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 -1.8335 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 -1.4854 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 0.0555 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0460 1.9638 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 1.5748 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
5 1 1 0
16 12 1 0
1 18 1 0
2 19 1 0
3 20 1 0
4 21 1 0
5 22 1 0
6 23 1 0
6 24 1 0
7 25 1 0
11 26 1 0
11 27 1 0
13 28 1 0
14 29 1 0
15 30 1 0
16 31 1 0
M CHG 3 1 -1 12 -1 17 2
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers