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
3.1686 0.5617 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 0.3989 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -0.7245 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 -1.5822 -0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -0.8469 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 -1.9153 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 0.2233 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 1.5499 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 -0.1663 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 0.0767 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 1.6451 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 0.0556 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0915 -2.6669 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 -2.0331 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 0.2726 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 2.0908 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 2.2470 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 1.5086 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 0.6374 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 -0.2631 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 -1.0692 0.6972 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