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
-3.5056 0.5912 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 -0.2393 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 -0.2670 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -0.8091 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6099 -0.7544 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -1.8141 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 0.4507 0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 0.5681 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4120 -0.0862 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3487 0.6295 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 0.4038 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5928 0.3462 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 1.6855 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -1.2703 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 0.2333 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 -0.8639 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 0.7684 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 -0.1764 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -1.8651 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 1.6311 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 0.0883 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 -1.1254 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 1.6748 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 0.2000 -1.5841 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