Monomers
Ethyl 3-phenylprop-2-enoate
Identifiers
IUPAC name
ethyl 3-phenylprop-2-enoate
InchI
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InchI Key
KBEBGUQPQBELIU-UHFFFAOYSA-N
SMILES
CCOC(=O)C=Cc1ccccc1
Canonical SMILES
CCOC(=O)C=CC1=CC=CC=C1
Isomeric SMILES
CCOC(=O)C=CC1=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
4.4311 0.7781 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9440 -0.2755 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 -0.2987 -0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 0.8150 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 1.8734 -0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 0.8175 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 -0.2696 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 -0.3434 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 0.7236 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 0.5790 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.6297 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 -1.7202 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 -1.5690 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 1.7266 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3648 0.4041 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 0.9089 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 -1.2878 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2496 -0.0658 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 1.7036 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 -1.1490 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 1.6680 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6231 1.4324 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5767 -0.7506 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 -2.6641 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 -2.4068 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 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
2 17 1 0
2 18 1 0
6 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