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
0.7111 -0.9341 0.0102 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1340 0.3796 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 1.1692 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 0.3579 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -0.9459 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 0.5514 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 0.2249 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -0.3931 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 -0.6910 -1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1783 -0.6827 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 -1.2792 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -0.4127 0.4926 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.5372 -0.6917 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 0.3968 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 1.3920 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 0.8666 -0.0114 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
1.3554 -1.8180 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 0.7199 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 2.2551 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 0.6608 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 -1.8444 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 0.3693 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 1.0040 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 0.4123 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -1.4262 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -2.2731 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 -1.6478 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 0.4576 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6332 2.3637 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 1.4590 -0.2172 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