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
-3.7509 -0.1181 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -0.8239 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 -0.8544 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 0.5040 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 0.3743 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 -0.7647 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 1.4650 0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 1.2855 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 0.5285 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 -0.6175 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 0.5989 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 0.4466 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 -0.8322 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3059 -1.8632 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1263 -0.3392 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -1.4664 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 -1.3908 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 1.1053 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 1.0169 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 0.8164 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 2.2880 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 0.8999 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1278 -1.0559 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6306 -1.2031 -1.0670 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