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
-2.3642 0.8563 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 -0.5736 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 -1.5839 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 -1.7315 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2297 -0.5414 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 0.1611 -1.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 -0.1562 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 1.0189 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 1.2433 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1803 1.2638 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 1.2786 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0867 1.5135 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 0.9051 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -0.8504 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 -0.6184 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 -1.4660 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 -2.5926 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 -2.5528 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -2.1735 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 1.8372 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 0.8275 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 1.3938 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 1.4260 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 1.1151 -0.2624 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