Monomers
Butyl 3-phenylprop-2-enoate
Identifiers
IUPAC name
butyl 3-phenylprop-2-enoate
InchI
InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3
InchI Key
OHHIVLJVBNCSHV-UHFFFAOYSA-N
SMILES
CCCCOC(=O)C=Cc1ccccc1
Canonical SMILES
CCCCOC(=O)C=CC1=CC=CC=C1
Isomeric SMILES
CCCCOC(=O)C=CC1=CC=CC=C1
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H16O2
Heavy Atom Count
15
Molecular Weight
204.269
Exact Molecular Weight
204.115
Valence Electrons
80
Radical Electrons
0
tPSA
26.3
MolLogP
3.0431
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
31 31 0 0 0 0 0 0 0 0999 V2000
5.2037 0.6623 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8172 -0.2799 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 -0.1482 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 -0.4652 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 -0.3971 0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 0.7491 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 1.7670 -0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9714 0.7763 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 -0.3099 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1055 -0.3286 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 0.7552 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 0.6391 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9245 -0.5322 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1533 -1.6163 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 -1.5117 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 0.8710 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 1.6544 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 0.1844 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0465 -1.3174 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4835 -0.0851 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 0.9008 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 -0.8801 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8205 -1.4752 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 0.2844 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 1.6781 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 -1.2434 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3897 1.6972 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 1.5406 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9984 -0.5711 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -2.5509 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1901 -2.3766 0.4905 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 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
1 16 1 0
1 17 1 0
1 18 1 0
2 19 1 0
2 20 1 0
3 21 1 0
3 22 1 0
4 23 1 0
4 24 1 0
8 25 1 0
9 26 1 0
11 27 1 0
12 28 1 0
13 29 1 0
14 30 1 0
15 31 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers