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
3.7714 0.0267 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 0.3633 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 0.5926 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 0.4895 1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0935 0.9450 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -0.0171 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 -0.8164 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -0.1048 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 0.9957 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 0.9166 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 -0.2495 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 -1.3140 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -1.2709 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 -0.3136 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 -0.7848 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 0.9330 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 0.9315 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 1.9944 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 -1.5281 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -0.7853 -3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 1.9430 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 1.7703 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0037 -0.3381 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3686 -2.2425 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 -2.1365 -0.9188 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