Monomers
tert-Butyl acrylate
Identifiers
IUPAC name
tert-butyl prop-2-enoate
InchI
InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3
InchI Key
ISXSCDLOGDJUNJ-UHFFFAOYSA-N
SMILES
C=CC(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=C
Isomeric SMILES
CC(C)(C)OC(=O)C=C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H12O2
Heavy Atom Count
9
Molecular Weight
128.171
Exact Molecular Weight
128.0837
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.5141
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
21 20 0 0 0 0 0 0 0 0999 V2000
3.7429 -0.5345 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 0.2877 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 -0.1734 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 -1.3932 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 0.7240 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 0.2827 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4900 -0.6013 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -0.4997 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8915 1.5009 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 -0.1650 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 -1.5881 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 1.3484 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 -1.6523 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8078 -0.5740 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 -0.2488 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -0.5706 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 -0.0292 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8099 -1.5515 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 1.8077 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4202 2.3171 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 1.3132 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
1 10 1 0
1 11 1 0
2 12 1 0
7 13 1 0
7 14 1 0
7 15 1 0
8 16 1 0
8 17 1 0
8 18 1 0
9 19 1 0
9 20 1 0
9 21 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers