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
3.6330 -0.2703 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 0.3932 -0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 -0.2792 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 -1.5067 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 0.3891 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 1.6755 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -0.3956 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 0.4789 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -1.0070 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 -0.3728 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 0.3449 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 -1.2203 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 2.2890 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 2.1673 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 -1.1742 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 0.8817 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4160 -0.1751 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 1.2660 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 -1.0467 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -0.4245 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -2.0129 0.7867 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