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
-3.8102 -1.0510 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 0.0529 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5308 -0.0763 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 1.0563 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 1.0431 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 1.9570 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 0.1244 0.6073 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 0.1744 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 0.0618 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -0.9427 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 -2.0329 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 -1.0106 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 -0.9538 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 1.0376 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0540 -0.0384 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 -1.0634 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 0.0221 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 1.0340 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 2.0230 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 -0.6299 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9285 1.1287 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 0.7915 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3988 -1.6614 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 -1.0466 -1.3377 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