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
3.6242 -0.3458 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 0.3153 0.7241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 -0.1346 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -1.0991 -0.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 0.4827 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 1.5140 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 -0.0144 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -1.4522 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 0.7907 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -1.4399 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 -0.0829 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9673 -0.0585 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 1.9260 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 1.9695 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0872 0.0935 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 -1.8336 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -1.4453 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -1.9979 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 1.8455 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 0.6337 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 0.3332 -0.7156 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