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
3.6690 0.2346 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 -0.2365 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 0.0365 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 0.7364 -1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3595 -0.4663 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 -0.1687 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -0.6832 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 1.3335 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 -0.7831 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 0.0359 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 0.8258 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 -0.8284 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -0.0065 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -0.8071 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9076 -1.6648 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 1.8350 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2079 1.5715 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 1.7755 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -0.2075 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9418 -0.6858 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 -1.8467 1.4423 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