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
-3.5424 -1.8720 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 -1.3738 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 0.1205 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 0.6597 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2608 0.4070 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 -0.1754 -1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 0.7905 0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 0.5157 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 0.9854 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 1.5952 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 -1.6911 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 -1.3409 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5619 -2.9410 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 -1.7225 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 -1.7827 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 0.3473 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 0.6310 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 0.2558 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 1.7662 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 0.8840 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5668 -0.6044 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 0.8309 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 1.9392 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 1.7755 1.3078 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