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
2.8645 0.2791 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 0.1819 0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0774 -0.4991 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -1.0568 -1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -0.5738 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -1.2364 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 0.0808 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 1.5635 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 -0.4877 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 1.3438 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 -0.1991 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 -0.2353 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 -1.3124 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -1.7111 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 -0.1698 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2334 1.9444 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 1.9043 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 2.0927 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 -1.5902 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 -0.2802 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 -0.0386 1.9027 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