(E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one

C7H10O2 — CID 58846638

IUPAC(E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@H]1CO1
InChIInChI=1S/C7H10O2/c1-6(8)3-2-4-7-5-9-7/h2-3,7H,4-5H2,1H3/b3-2+/t7-/m0/s1
InChIKeyPXEJJGDQSSOYQE-AIYRYJHASA-N
MW126.15 g/mol
LogP0.92
Rot. Bonds3

About (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one

(E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one (PubChem CID 58846638) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one
PubChem CID58846638
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@H]1CO1
InChIInChI=1S/C7H10O2/c1-6(8)3-2-4-7-5-9-7/h2-3,7H,4-5H2,1H3/b3-2+/t7-/m0/s1
InChIKeyPXEJJGDQSSOYQE-AIYRYJHASA-N
XLogP0.92
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.92
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)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one (CID 58846638) is (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one is CC(=O)/C=C/C[C@H]1CO1.
What is the InChIKey of (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one?
The InChIKey is PXEJJGDQSSOYQE-AIYRYJHASA-N. The full InChI is InChI=1S/C7H10O2/c1-6(8)3-2-4-7-5-9-7/h2-3,7H,4-5H2,1H3/b3-2+/t7-/m0/s1.
What are the key properties of (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one?
(E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one has a molecular weight of 126.15 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2S)-oxiran-2-yl]pent-3-en-2-one is sourced from PubChem (CID 58846638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).