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
4.4253 0.9975 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 0.2552 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 -1.2103 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5267 -1.9546 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -1.3995 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 -1.3452 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -1.8140 -1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8718 -0.7532 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 -0.2522 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 0.3600 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 0.4701 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8096 1.0609 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 1.5469 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3261 1.4602 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 0.8668 1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 1.5853 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 0.3386 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9994 1.7623 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 0.3149 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 0.7006 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 -1.6691 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 -1.2754 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9990 -1.8681 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5454 -3.0365 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -0.7356 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -0.2868 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 0.0819 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 1.1358 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1499 2.0095 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6713 1.8603 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 0.7935 2.4747 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