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
3.1914 0.5929 1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 -0.3498 1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 -0.2531 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 0.8180 -0.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -1.2820 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -0.7077 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 -0.7067 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 -0.1472 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 0.6625 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0011 1.1286 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9527 0.8173 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 -0.0032 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 -0.4819 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 1.6437 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 0.5287 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 0.3998 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 -1.6648 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 -2.1599 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 -0.3162 -3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 -1.1230 -3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 0.9244 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 1.7623 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 1.1802 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 -0.2833 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 -1.1174 1.1620 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