Monomers
3-Methyl-3-buten-2-one
Identifiers
IUPAC name
3-methylbut-3-en-2-one
InchI
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
InchI Key
ZGHFDIIVVIFNPS-UHFFFAOYSA-N
SMILES
CC(=O)C(=C)C
Canonical SMILES
CC(=C)C(=O)C
Isomeric SMILES
CC(=C)C(=O)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8O
Heavy Atom Count
6
Molecular Weight
84.118
Exact Molecular Weight
84.0575
Valence Electrons
34
Radical Electrons
0
tPSA
17.07
MolLogP
1.1515
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
14 13 0 0 0 0 0 0 0 0999 V2000
-1.8275 -0.2086 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 0.2961 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 0.8321 1.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 0.1638 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 0.5965 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -0.4560 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 -1.2820 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 0.3589 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 -0.0253 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9689 1.0512 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 0.4972 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 -1.1115 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 -1.0798 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 0.3675 -1.4981 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 2 3
4 6 1 0
1 7 1 0
1 8 1 0
1 9 1 0
5 10 1 0
5 11 1 0
6 12 1 0
6 13 1 0
6 14 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers