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
4.4195 2.0717 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6832 1.2952 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 1.3550 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 2.1340 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 0.5207 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 0.4759 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 0.9797 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 0.6212 -1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 1.6846 -2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 0.5553 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0221 -0.6294 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 -0.8429 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -1.6105 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3467 -1.9358 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 -2.9050 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 2.0044 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9467 2.7642 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1650 0.5778 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 1.2412 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1217 2.0785 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 0.5634 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -0.3906 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4487 1.8826 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 1.3959 -3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 2.6090 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 1.5000 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 0.3569 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 -1.5333 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 -0.4828 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 -1.4502 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 -1.0723 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 -2.9387 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -1.2441 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 -2.0215 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8593 -3.3469 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 -3.6456 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 -2.6174 1.4480 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