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

C8H12O2 — CID 14493050

IUPAC(E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1(C)OC1C
InChIInChI=1S/C8H12O2/c1-4-5-7(9)8(3)6(2)10-8/h4-6H,1-3H3/b5-4+
InChIKeyHFAZNWUYWKVDIU-SNAWJCMRSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds2

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

(E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one (PubChem CID 14493050) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one
PubChem CID14493050
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1(C)OC1C
InChIInChI=1S/C8H12O2/c1-4-5-7(9)8(3)6(2)10-8/h4-6H,1-3H3/b5-4+
InChIKeyHFAZNWUYWKVDIU-SNAWJCMRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one (CID 14493050) is (E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one is C/C=C/C(=O)C1(C)OC1C.
What is the InChIKey of (E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one?
The InChIKey is HFAZNWUYWKVDIU-SNAWJCMRSA-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+.
What are the key properties of (E)-1-(2,3-dimethyloxiran-2-yl)but-2-en-1-one?
(E)-1-(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-(2,3-dimethyloxiran-2-yl)but-2-en-1-one is sourced from PubChem (CID 14493050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).