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
4.1627 2.0862 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9287 1.8478 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 1.1279 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 0.9261 -1.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 0.6295 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 -0.0754 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 -1.4840 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -2.3879 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2817 -3.6405 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 -1.6989 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6505 -0.4423 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 0.5573 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 1.5816 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5725 1.0589 -1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3546 2.2843 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0511 2.6250 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5005 1.7661 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 2.1937 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 -0.1091 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 -1.4312 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 -1.9039 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 -2.7147 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6057 -4.5455 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7878 -3.8404 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 -3.5071 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 -2.4046 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 -1.5514 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 -0.7514 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 -0.0212 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3306 1.1331 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 2.3577 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 0.7985 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 1.8260 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0259 0.1723 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 3.2250 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 1.7230 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 2.5892 1.0863 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