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
-3.5840 -0.0165 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 0.1052 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8466 0.6615 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -0.2670 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 0.1861 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 1.3494 0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -0.6672 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 -0.2713 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 0.1067 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -0.5059 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 1.0054 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 -0.7323 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 -0.4230 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 -0.9375 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9746 0.6969 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 1.6973 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 0.7557 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 -0.3098 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 -1.2804 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -1.1457 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 0.5301 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 0.9443 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1044 -1.3318 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0574 -0.1503 1.7343 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