(E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one

C10H16O2 — CID 59907789

IUPAC(E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1O[C@@H]1C(C)(C)C
InChIInChI=1S/C10H16O2/c1-7(11)5-6-8-9(12-8)10(2,3)4/h5-6,8-9H,1-4H3/b6-5+/t8-,9-/m0/s1
InChIKeySKNFBIZQAXKJRU-MUNZNRDXSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds2

About (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one

(E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one (PubChem CID 59907789) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one
PubChem CID59907789
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1O[C@@H]1C(C)(C)C
InChIInChI=1S/C10H16O2/c1-7(11)5-6-8-9(12-8)10(2,3)4/h5-6,8-9H,1-4H3/b6-5+/t8-,9-/m0/s1
InChIKeySKNFBIZQAXKJRU-MUNZNRDXSA-N
XLogP1.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one (CID 59907789) is (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one is CC(=O)/C=C/[C@@H]1O[C@@H]1C(C)(C)C.
What is the InChIKey of (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one?
The InChIKey is SKNFBIZQAXKJRU-MUNZNRDXSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(11)5-6-8-9(12-8)10(2,3)4/h5-6,8-9H,1-4H3/b6-5+/t8-,9-/m0/s1.
What are the key properties of (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one?
(E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,3R)-3-tert-butyloxiran-2-yl]but-3-en-2-one is sourced from PubChem (CID 59907789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).