Monomers
Butyric acid, 3-methyl-2-methylene-, methyl ester
Identifiers
IUPAC name
methyl 3-methyl-2-methylidenebutanoate
InchI
InChI=1S/C7H12O2/c1-5(2)6(3)7(8)9-4/h5H,3H2,1-2,4H3
InchI Key
IJMWNARRWGXIEF-UHFFFAOYSA-N
SMILES
COC(=O)C(=C)C(C)C
Canonical SMILES
CC(C)C(=C)C(=O)OC
Isomeric SMILES
CC(C)C(=C)C(=O)OC
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
1.3716
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
2.1896 1.9908 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 1.1189 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 -0.2497 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 -0.6268 -0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0700 -1.1559 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 -2.4202 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 -0.6274 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 -0.0744 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 0.4327 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 2.5309 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 2.7426 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 1.4446 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5878 -3.0935 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -2.7935 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -1.4145 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 -0.8209 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 0.8381 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1357 0.1939 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 1.4251 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 0.3041 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1454 0.2552 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
5 7 1 0
7 8 1 0
7 9 1 0
1 10 1 0
1 11 1 0
1 12 1 0
6 13 1 0
6 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