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
-0.9751 0.6465 0.0666 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8870 -0.7311 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4293 -1.0874 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 0.0616 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 1.1233 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 0.1972 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 0.7259 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 0.1607 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -0.8324 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 0.6705 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 0.1415 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 0.1854 -0.5081 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1812 0.7087 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 0.4948 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 -0.1830 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 -0.3658 -0.5502 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
-1.9114 1.1852 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 -1.3516 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 -2.0689 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 0.0856 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 2.1368 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 -0.6709 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7553 0.5594 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 1.5762 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 0.8131 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 -0.8657 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 1.2109 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 0.7782 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 -0.5109 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 -0.8737 -1.3913 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