(E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one

C8H12O2 — CID 23257927

IUPAC(E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@@]1(C)O[C@H]1C
InChIInChI=1S/C8H12O2/c1-4-5-7(9)8(3)6(2)10-8/h4-6H,1-3H3/b5-4+/t6-,8-/m0/s1
InChIKeyHFAZNWUYWKVDIU-SCLBYUHSSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds2

About (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one

(E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one (PubChem CID 23257927) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one
PubChem CID23257927
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@@]1(C)O[C@H]1C
InChIInChI=1S/C8H12O2/c1-4-5-7(9)8(3)6(2)10-8/h4-6H,1-3H3/b5-4+/t6-,8-/m0/s1
InChIKeyHFAZNWUYWKVDIU-SCLBYUHSSA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-Crotonoyl-2-methyloxirane
CID 14196628
1-(3,3-Dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
CID 130027980
(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
1-Methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 319922
(E)-1-(oxiran-2-yl)but-2-en-1-one
CID 59360633
(E)-4-methyl-1-(oxiran-2-yl)pent-2-en-1-one
CID 89002141
(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
CID 89033477
(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-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
CID 158830826

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one (CID 23257927) is (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one is C/C=C/C(=O)[C@@]1(C)O[C@H]1C.
What is the InChIKey of (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one?
The InChIKey is HFAZNWUYWKVDIU-SCLBYUHSSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-7(9)8(3)6(2)10-8/h4-6H,1-3H3/b5-4+/t6-,8-/m0/s1.
What are the key properties of (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one?
(E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one is sourced from PubChem (CID 23257927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).