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
3.9954 1.2170 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 0.5965 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 -0.0037 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5999 -0.0078 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 -0.6198 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 -1.2095 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 -2.4964 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -0.4154 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 0.9663 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 1.7249 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 1.1456 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 -0.2231 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3226 -0.9559 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 1.2930 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 2.2682 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 0.7522 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 0.1701 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7175 -1.3784 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 -3.0684 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 -3.0711 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 1.4255 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 2.7933 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8924 1.7783 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 -0.6584 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 -2.0228 -0.5072 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