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
4.7929 0.0186 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 0.1895 0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -0.1009 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.4955 -1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 0.0823 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 -0.1994 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 -0.5981 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -0.0229 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 0.5422 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 0.7129 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9948 0.3203 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 -0.2405 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 -0.4169 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 1.0096 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 -0.5544 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 -0.4402 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 1.1810 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 -0.4379 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 -0.7949 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -0.7691 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 0.8490 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0021 1.1546 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 0.4306 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 -0.5513 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -0.8685 -1.6741 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