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
4.6610 1.0509 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 1.2096 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 0.1011 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 -0.9493 0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 0.3755 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0425 -0.7175 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -1.9243 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -0.3806 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4189 -1.2504 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -0.8722 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 0.3732 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0446 1.2826 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 0.8896 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -0.0213 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0029 1.3718 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1951 1.6375 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 1.2604 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 0.8045 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 -2.7252 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -2.2288 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2160 -2.2392 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 -1.6256 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 0.6713 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 2.2922 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 1.6142 -0.6294 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