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
-1.0010 0.5837 -0.0288 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8767 -0.7889 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 -1.0786 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 0.1108 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 1.1558 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6173 0.1018 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 0.5933 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 0.0690 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0906 0.5149 -1.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0869 -0.9353 0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 -1.4510 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 -0.4842 -0.0821 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9691 -0.0198 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 0.8628 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 0.9496 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7773 0.1070 -1.2064 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
-1.9312 1.1267 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -1.4548 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -2.0821 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 0.2134 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 2.2140 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 -0.6786 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 0.4633 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4993 1.3812 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -1.9052 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 -2.2474 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 -0.2605 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6552 1.4260 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 1.5437 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 -0.0306 -2.2526 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