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
4.5584 0.1087 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 0.5249 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 0.4562 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 0.0198 1.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 0.8984 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -0.3114 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 -1.5118 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 -0.1823 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 1.0990 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 1.3536 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9894 0.2585 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 -1.0207 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -1.2510 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 -0.6972 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 0.9351 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 -0.2780 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 1.4695 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 1.5050 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 -2.4354 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 -1.5918 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 1.9405 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5021 2.3757 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 0.4536 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2325 -1.8500 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8831 -2.2689 0.0148 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