Monomers
4-(4-Methoxyphenyl)-1-butene
Identifiers
IUPAC name
1-but-3-enyl-4-methoxybenzene
InchI
InChI=1S/C11H14O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h3,6-9H,1,4-5H2,2H3
InchI Key
CLTMQCGFHLPTBB-UHFFFAOYSA-N
SMILES
COc1ccc(cc1)CCC=C
Canonical SMILES
COC1=CC=C(C=C1)CCC=C
Isomeric SMILES
COC1=CC=C(C=C1)CCC=C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H14O
Heavy Atom Count
12
Molecular Weight
162.232
Exact Molecular Weight
162.1045
Valence Electrons
64
Radical Electrons
0
tPSA
9.23
MolLogP
2.8138
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
-4.6429 0.5921 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 -0.5509 0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 -0.4459 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 -1.5846 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3549 -1.4256 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2752 -0.2144 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 0.9082 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 0.7803 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 -0.1120 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 -0.3166 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 -0.2088 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 0.7057 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 1.0151 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 1.3806 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 0.4136 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -2.5697 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -2.2887 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 1.8722 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 1.6765 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -0.8393 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 0.8963 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8126 0.4242 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 -1.3208 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 -0.9322 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 1.3858 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4535 0.7591 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 2 3
8 3 1 0
1 13 1 0
1 14 1 0
1 15 1 0
4 16 1 0
5 17 1 0
7 18 1 0
8 19 1 0
9 20 1 0
9 21 1 0
10 22 1 0
10 23 1 0
11 24 1 0
12 25 1 0
12 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers