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
4.7452 0.9539 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 0.6621 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 0.3109 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 0.2855 -0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 -0.0004 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -0.3306 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 -1.7914 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2228 -2.2758 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7609 -3.5885 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3745 -1.3436 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 0.1021 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 0.4735 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 1.9584 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 2.5214 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 2.3195 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9054 0.9338 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5767 1.2183 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 0.6817 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 -0.2967 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 -1.8626 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 -2.3819 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -2.5290 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6885 -3.3919 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 -4.0540 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 -4.3442 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -1.4043 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 -1.6263 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3901 0.2384 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 0.7040 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5518 0.1537 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8470 2.4210 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5024 3.3752 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 1.8013 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 2.9796 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 3.1148 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 2.5849 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 1.4273 2.1320 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