1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one

C10H16O3 — CID 158830826

IUPAC1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
SMILESC/C=C/C(C)=O.CC(=O)[C@@H]1O[C@H]1C
InChIInChI=1S/C5H8O2.C5H8O/c1-3(6)5-4(2)7-5;1-3-4-5(2)6/h4-5H,1-2H3;3-4H,1-2H3/b;4-3+/t4-,5-;/m0./s1
InChIKeyIXAGSPOIGQYCGN-LAKVMEQBSA-N
MW184.23 g/mol
LogP1.51
Rot. Bonds2

About 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one

1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one (PubChem CID 158830826) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one.

Molecular Properties

Compound Name1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
PubChem CID158830826
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
SMILESC/C=C/C(C)=O.CC(=O)[C@@H]1O[C@H]1C
InChIInChI=1S/C5H8O2.C5H8O/c1-3(6)5-4(2)7-5;1-3-4-5(2)6/h4-5H,1-2H3;3-4H,1-2H3/b;4-3+/t4-,5-;/m0./s1
InChIKeyIXAGSPOIGQYCGN-LAKVMEQBSA-N
XLogP1.51
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one with MolForge

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Related Compounds

(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one
CID 14297181
3-Methyl-2,3-epoxY-4-keto-hepten-5
CID 14493050
(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one
CID 139265603
(E)-1-(oxiran-2-yl)but-2-en-1-one
CID 59360633
(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal
CID 89353677
(Z)-1-(3-methyloxiran-2-yl)but-2-en-1-one
CID 156679858
1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate
CID 158830827
CID 159068828
CID 159068828
(E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one
CID 13288664
(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
CID 13288666
(E)-1-[(2R,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one
CID 21597760
(E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one
CID 23257927

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one?
The IUPAC name of 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one (CID 158830826) is 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one.
What is the SMILES notation for 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one?
The canonical SMILES for 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one is C/C=C/C(C)=O.CC(=O)[C@@H]1O[C@H]1C.
What is the InChIKey of 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one?
The InChIKey is IXAGSPOIGQYCGN-LAKVMEQBSA-N. The full InChI is InChI=1S/C5H8O2.C5H8O/c1-3(6)5-4(2)7-5;1-3-4-5(2)6/h4-5H,1-2H3;3-4H,1-2H3/b;4-3+/t4-,5-;/m0./s1.
What are the key properties of 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one?
1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one is sourced from PubChem (CID 158830826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).