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
4.6980 0.3430 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 -0.6838 0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 -0.4710 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -1.5229 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -1.3324 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1736 -0.0684 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 0.9948 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 0.7853 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 0.1072 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 0.2775 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 0.4629 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 -0.3706 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4550 -0.0386 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 1.2674 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2039 0.5382 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 -2.5239 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 -2.2239 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 2.0202 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 1.6274 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -0.7830 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 1.0283 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 -0.5250 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 1.2217 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1370 1.3129 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5692 -1.2331 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -0.2101 -0.0640 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