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
3.6128 1.7286 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 0.4418 -0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 0.3609 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 1.4204 1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 -0.9354 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 -1.3255 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -2.3971 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0456 -0.5830 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 -0.6382 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 0.0713 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 0.8479 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 0.9059 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 0.1975 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 1.9063 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 2.5233 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7645 1.8242 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 -0.9285 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 -1.7153 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 -2.6999 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 -2.9758 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -1.2400 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 0.0296 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 1.3821 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9817 1.5199 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 0.2789 1.9297 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