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
-1.0277 0.5772 0.1234 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8705 -0.7616 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 -1.0305 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 0.1084 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 1.1013 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7522 0.4217 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 0.2623 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -0.3268 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 -0.4373 -1.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 -0.7696 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 -1.3394 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -0.3917 0.5006 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1321 0.9262 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 1.4159 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 0.4349 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 -0.6733 0.6301 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
-1.9435 1.1501 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6337 -1.4561 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -1.9906 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 0.1793 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 2.1225 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7067 0.8577 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 0.1078 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0175 0.5923 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 -1.6231 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2078 -2.2895 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 1.5007 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 2.4276 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 0.5338 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 -1.6303 0.9271 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