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
3.5936 0.5729 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -0.2176 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 0.3091 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0001 1.5158 0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 -0.4972 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -1.7643 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 0.1148 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 -0.8866 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 1.2602 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 0.9985 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5885 1.4024 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -0.0376 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 -2.1845 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 -2.3678 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 0.5603 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 -0.3698 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -1.2791 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 -1.7183 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 2.2448 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 1.2975 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 1.0464 -1.6340 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