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
4.7213 -2.0370 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 -1.0996 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5267 -1.0797 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 -1.9800 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 -0.1156 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -0.1311 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 1.1115 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 2.2696 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 3.5998 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 2.1132 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 0.7227 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 -0.2001 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 -1.6278 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 -1.7266 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8413 -2.1292 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -2.0199 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 -2.8068 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 -0.3329 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 -0.9992 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 1.0733 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 1.3300 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 2.2173 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 4.1058 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 3.4373 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 4.2600 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 2.8731 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 2.4415 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 0.3561 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 0.8048 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 0.0114 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 -2.3317 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 -1.0736 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 -1.4850 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 -2.8141 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 -2.7428 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 -1.2547 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 -2.7400 -0.9593 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