Monomers
5-Methylhex-5-ene-2,4-dione
Identifiers
IUPAC name
5-methylhex-5-ene-2,4-dione
InchI
InChI=1S/C7H10O2/c1-5(2)7(9)4-6(3)8/h1,4H2,2-3H3
InchI Key
RKAZWPVRTYSEED-UHFFFAOYSA-N
SMILES
CC(=O)CC(=O)C(=C)C
Canonical SMILES
CC(=C)C(=O)CC(=O)C
Isomeric SMILES
CC(=C)C(=O)CC(=O)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H10O2
Heavy Atom Count
9
Molecular Weight
126.155
Exact Molecular Weight
126.0681
Valence Electrons
50
Radical Electrons
0
tPSA
34.14
MolLogP
1.1107
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
3.2974 -0.4732 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 0.1870 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 1.1032 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 -0.3009 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3286 0.4596 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 1.3687 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 0.1439 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 -0.8249 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7793 0.9078 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 -1.5474 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -0.4332 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 0.0815 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 -1.3701 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 -0.1699 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0156 -1.0625 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -1.4197 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 0.8173 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 1.9997 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 0.5330 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
7 9 1 0
1 10 1 0
1 11 1 0
1 12 1 0
4 13 1 0
4 14 1 0
8 15 1 0
8 16 1 0
9 17 1 0
9 18 1 0
9 19 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers