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
4.6602 1.0639 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 0.9637 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 0.3739 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8669 -0.0019 -1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 0.3126 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.2813 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 -0.7595 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 -0.3396 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 0.1876 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 0.1515 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9925 -0.4008 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 -0.9168 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -0.8764 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 1.1077 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 0.1687 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 1.9493 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 1.3741 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 -0.2076 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -0.7564 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5542 -1.2055 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 0.6191 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 0.5597 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 -0.4288 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 -1.3649 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -1.2922 -1.8804 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