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
4.9626 0.8407 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6967 1.1150 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 0.2726 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 -0.6748 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 0.4635 -0.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3358 -0.3583 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -1.1811 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 -2.3735 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 -2.9342 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 -1.9425 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -0.4552 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 0.3627 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 1.7879 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 2.6647 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6044 1.9923 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 0.0160 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 1.4376 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 1.9533 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -1.1254 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 -1.5190 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 -0.6049 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 -3.1565 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8865 -2.0941 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 -3.3507 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 -3.6827 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 -2.5104 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -2.1317 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 -0.3321 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -0.2712 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 0.3609 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 2.1779 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 2.4399 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 2.7325 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 3.7181 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8320 3.0896 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 1.7868 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 1.4863 -0.6450 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