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
3.9487 -2.1808 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 -1.1819 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 -0.3125 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 0.6235 -1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6099 -0.5121 -0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 0.3276 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 1.1115 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 2.2129 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 3.3526 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 1.8057 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 0.7142 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 -0.3571 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -1.2913 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -1.9339 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -2.4177 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 -2.7955 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -2.3664 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 -1.0132 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 1.0840 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 0.5142 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 1.5944 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 2.6509 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 3.6418 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 4.2310 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 3.1005 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 1.5967 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2226 2.7199 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 1.1666 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 0.3127 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 -0.9652 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 -0.8040 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -1.3013 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 -2.2123 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7891 -2.9056 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 -2.8812 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 -2.1074 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 -3.2214 1.1781 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