(3S,4S)-4-ethenyl-3-methyloxetan-2-one

C6H8O2 — CID 102065202

IUPAC(3S,4S)-4-ethenyl-3-methyloxetan-2-one
SMILESC=C[C@@H]1OC(=O)[C@H]1C
InChIInChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-5H,1H2,2H3/t4-,5-/m0/s1
InChIKeySKYHGYJLODRUQH-WHFBIAKZSA-N
MW112.13 g/mol
LogP0.73
Rot. Bonds1

About (3S,4S)-4-ethenyl-3-methyloxetan-2-one

(3S,4S)-4-ethenyl-3-methyloxetan-2-one (PubChem CID 102065202) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (3S,4S)-4-ethenyl-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-ethenyl-3-methyloxetan-2-one
PubChem CID102065202
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(3S,4S)-4-ethenyl-3-methyloxetan-2-one
SMILESC=C[C@@H]1OC(=O)[C@H]1C
InChIInChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-5H,1H2,2H3/t4-,5-/m0/s1
InChIKeySKYHGYJLODRUQH-WHFBIAKZSA-N
XLogP0.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-ethenyl-3,4-dimethyloxolan-2-one
CID 14661817
(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one
CID 102056607
3,4-dimethyl-5-oxooxolane-2-carbaldehyde
CID 130035763
2-ethenyl-3-methyl-2,3-dihydrochromen-4-one
CID 11008672
(4S,5R)-5-ethenyl-4-methyl-1,3-oxazolidin-2-one
CID 14841707
3-ethenyloxiran-2-one
CID 19389249
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethenyl-3-methyloxetan-2-one?
The IUPAC name of (3S,4S)-4-ethenyl-3-methyloxetan-2-one (CID 102065202) is (3S,4S)-4-ethenyl-3-methyloxetan-2-one.
What is the SMILES notation for (3S,4S)-4-ethenyl-3-methyloxetan-2-one?
The canonical SMILES for (3S,4S)-4-ethenyl-3-methyloxetan-2-one is C=C[C@@H]1OC(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-4-ethenyl-3-methyloxetan-2-one?
The InChIKey is SKYHGYJLODRUQH-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-5H,1H2,2H3/t4-,5-/m0/s1.
What are the key properties of (3S,4S)-4-ethenyl-3-methyloxetan-2-one?
(3S,4S)-4-ethenyl-3-methyloxetan-2-one has a molecular weight of 112.13 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethenyl-3-methyloxetan-2-one is sourced from PubChem (CID 102065202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).