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
3.1737 1.2042 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 0.4257 0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 0.3235 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 0.9534 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -0.4814 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 -1.1119 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 -0.5710 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 0.7848 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 -1.1654 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 2.2783 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 0.8562 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 1.0568 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 -1.0440 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1469 -1.6990 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 -1.2638 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 1.6130 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 0.7683 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 0.9409 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 -0.9406 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 -2.2471 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 -0.6807 -1.5543 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