Monomers
Methyl 3-phenyl-3-butenoate
Identifiers
IUPAC name
methyl 3-phenylbut-3-enoate
InchI
InChI=1S/C11H12O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InchI Key
CDFURAWOUYUFMW-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)c1ccccc1
Canonical SMILES
COC(=O)CC(=C)C1=CC=CC=C1
Isomeric SMILES
COC(=O)CC(=C)C1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H12O2
Heavy Atom Count
13
Molecular Weight
176.215
Exact Molecular Weight
176.0837
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
2.2629
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
-3.8101 1.4587 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 0.2705 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -0.0986 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 0.6462 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 -1.3364 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 -1.4765 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -2.5176 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -0.4974 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 0.5145 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 1.5002 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 1.4668 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2812 0.4639 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 -0.5243 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 1.3713 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6881 1.5531 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1503 2.3410 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -1.3173 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -2.1853 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 -3.2713 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 -2.6944 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 0.6176 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 2.2870 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 2.2292 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 0.4538 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 -1.2548 -1.6573 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 1 0
6 7 2 3
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
1 14 1 0
1 15 1 0
1 16 1 0
5 17 1 0
5 18 1 0
7 19 1 0
7 20 1 0
9 21 1 0
10 22 1 0
11 23 1 0
12 24 1 0
13 25 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers