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
-3.5941 1.2947 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 0.0570 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 0.1154 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -1.1097 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 -1.1751 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 -2.1483 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -0.1734 -0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -0.2275 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 -0.1928 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 0.7916 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 1.0997 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 1.3336 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 2.1975 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -0.8272 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 0.0417 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 1.0486 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 0.0519 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 -1.0689 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -1.9873 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 0.6286 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 -1.1963 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -0.9511 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 1.5462 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 0.8511 1.5104 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