Monomers
Allyl valerate
Identifiers
IUPAC name
prop-2-enyl pentanoate
InchI
InChI=1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
InchI Key
PWYXVVREDGESBB-UHFFFAOYSA-N
SMILES
CCCCC(=O)OCC=C
Canonical SMILES
CCCCC(=O)OCC=C
Isomeric SMILES
CCCCC(=O)OCC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H14O2
Heavy Atom Count
10
Molecular Weight
142.198
Exact Molecular Weight
142.0994
Valence Electrons
58
Radical Electrons
0
tPSA
26.3
MolLogP
1.9058
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
3.4218 0.7860 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -0.0088 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6638 -0.5816 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 0.4727 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 -0.2427 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 -0.7610 1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5325 -0.3552 -1.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -1.0024 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 -0.3380 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5103 0.7519 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 1.8451 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 0.6220 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4474 0.4755 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 0.5954 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -0.8605 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 -1.2678 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 -1.1179 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 1.1286 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 1.1163 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1503 -0.9284 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6824 -2.0987 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7609 -0.7639 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5744 1.2963 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2926 1.2369 0.9757 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 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 3
1 11 1 0
1 12 1 0
1 13 1 0
2 14 1 0
2 15 1 0
3 16 1 0
3 17 1 0
4 18 1 0
4 19 1 0
8 20 1 0
8 21 1 0
9 22 1 0
10 23 1 0
10 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers