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
3.2255 0.3232 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0285 -0.4025 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 -1.3683 1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 0.0832 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -0.6932 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -1.6952 1.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -0.2860 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 -0.9479 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 0.8974 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 -0.1417 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 0.3544 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 1.3809 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 1.1349 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 0.1424 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7987 -0.6380 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 -1.8008 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0196 1.3548 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 0.6336 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2662 1.6688 -0.4426 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