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
4.6692 0.4281 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 0.8213 0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 -0.0639 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7521 -1.2680 0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 0.2595 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 -0.2968 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 -0.9393 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -0.1017 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 -0.7227 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 -0.5190 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 0.2824 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 0.8969 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 0.7248 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0338 -0.3252 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 1.3299 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 0.0343 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 1.3242 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 -0.2304 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 -1.0651 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 -1.3561 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -1.3796 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 -1.0276 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2245 0.4422 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5998 1.5419 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1920 1.2097 1.5197 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