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
3.2919 -0.6458 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 -0.5338 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 0.6023 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 1.4693 -0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 0.7914 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 1.8945 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 -0.1901 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 -1.5538 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 0.2838 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -1.3547 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 -1.0334 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.3317 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 2.6521 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 2.1609 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 -0.3391 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 -1.5333 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 -2.0791 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 -2.1677 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5902 1.2433 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 -0.4581 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 0.4597 -0.6778 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