Monomers
1-Penten-3-one, 4-methyl-
Identifiers
IUPAC name
4-methylpent-1-en-3-one
InchI
InChI=1S/C6H10O/c1-4-6(7)5(2)3/h4-5H,1H2,2-3H3
InchI Key
SNOYUTZWILESAI-UHFFFAOYSA-N
SMILES
C=CC(=O)C(C)C
Canonical SMILES
CC(C)C(=O)C=C
Isomeric SMILES
CC(C)C(=O)C=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H10O
Heavy Atom Count
7
Molecular Weight
98.145
Exact Molecular Weight
98.0732
Valence Electrons
40
Radical Electrons
0
tPSA
17.07
MolLogP
1.3975
H Bond Acceptors
1
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
17 16 0 0 0 0 0 0 0 0999 V2000
2.8451 0.3229 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 0.4894 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -0.4211 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 -1.3885 1.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6950 -0.2258 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 -1.3025 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 1.1609 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 -0.5063 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 1.0009 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6055 1.3482 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5385 -0.2852 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6167 -2.1969 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 -1.6780 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 -0.8868 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 1.6296 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 1.8254 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 1.1138 0.6656 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
5 7 1 0
1 8 1 0
1 9 1 0
2 10 1 0
5 11 1 0
6 12 1 0
6 13 1 0
6 14 1 0
7 15 1 0
7 16 1 0
7 17 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers