Monomers
2-Propenoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester
Identifiers
IUPAC name
(5-methyl-2-propan-2-ylcyclohexyl) prop-2-enoate
InchI
InChI=1S/C13H22O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h5,9-12H,1,6-8H2,2-4H3
InchI Key
XJBRSZAYOKVFRH-UHFFFAOYSA-N
SMILES
C=CC(=O)OC1CC(C)CCC1C(C)C
Canonical SMILES
CC1CCC(C(C1)OC(=O)C=C)C(C)C
Isomeric SMILES
CC1CCC(C(C1)OC(=O)C=C)C(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O2
Heavy Atom Count
15
Molecular Weight
210.317
Exact Molecular Weight
210.162
Valence Electrons
86
Radical Electrons
0
tPSA
26.3
MolLogP
3.1764
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
1
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0
MOL File
RDKit 3D
37 37 0 0 0 0 0 0 0 0999 V2000
5.0002 0.4570 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 0.4403 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 0.0516 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -0.2684 1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5915 0.0138 -0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -0.3848 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 -1.7127 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 -2.1825 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 -3.5804 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 -1.2134 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 0.1126 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 0.6301 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 1.7285 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 2.4935 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 2.6797 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8448 0.1790 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 0.7361 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 0.7139 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 -0.6222 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 -1.5740 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -2.4430 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4108 -2.0431 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4142 -3.9924 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 -4.2460 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 -3.5725 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 -1.2305 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3240 -1.5898 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 0.0763 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 0.8800 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 1.1449 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 1.2940 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 2.4659 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 2.1885 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 3.5661 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8547 2.8667 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 2.2493 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 3.6876 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
12 6 1 0
1 16 1 0
1 17 1 0
2 18 1 0
6 19 1 0
7 20 1 0
7 21 1 0
8 22 1 0
9 23 1 0
9 24 1 0
9 25 1 0
10 26 1 0
10 27 1 0
11 28 1 0
11 29 1 0
12 30 1 0
13 31 1 0
14 32 1 0
14 33 1 0
14 34 1 0
15 35 1 0
15 36 1 0
15 37 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers