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
3.6043 0.1421 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 0.7058 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 -0.0742 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -1.2270 0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 0.4583 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 1.6614 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -0.3331 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 0.4488 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -1.6373 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -0.9517 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 0.4750 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2169 0.5076 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 2.2694 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 2.1057 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 -0.6228 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4181 -0.1731 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 0.7279 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 1.3745 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4207 -2.1119 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -2.3100 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 -1.4353 -1.2915 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