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
1.1185 0.3622 0.0085 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7009 -0.9473 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 -0.9621 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1071 0.3683 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 1.1835 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 1.0784 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0121 1.1549 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1680 -0.0569 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6688 -1.1955 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 0.0595 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 -1.0475 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4804 -0.5941 0.1292 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6436 -1.3370 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -0.5221 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 0.7758 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 0.7179 0.2494 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
2.1519 0.6715 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 -1.8014 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 -1.8125 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 0.6834 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 2.2543 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9512 1.9519 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 0.0931 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 2.1336 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 -1.6867 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -1.6022 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 -2.4208 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7744 -0.7990 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 1.6920 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 1.6045 0.3144 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