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
-1.0006 0.6168 -0.2121 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8677 -0.7659 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 -1.0974 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 0.0881 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 1.1482 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -1.5627 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0100 -0.5478 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7595 0.0506 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 -0.3827 1.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 1.1163 -0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 1.7132 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 0.7716 -0.1294 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.4753 1.0689 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -0.0050 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 -1.0217 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 -0.5352 -0.5637 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
-1.9019 1.1912 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -1.4483 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 -2.0780 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 0.1548 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 2.1907 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 -1.9628 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 -2.0632 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 -0.2020 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 2.4950 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 2.2760 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 2.0239 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -0.1226 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8383 -2.0181 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -1.0918 -0.9759 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