(E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one

C12H21NO2 — CID 174357967

IUPAC(E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one
SMILESCC(=O)/C=C/CN(C)CCC(C)C1CO1
InChIInChI=1S/C12H21NO2/c1-10(12-9-15-12)6-8-13(3)7-4-5-11(2)14/h4-5,10,12H,6-9H2,1-3H3/b5-4+
InChIKeyXQIFQYGQGZOLML-SNAWJCMRSA-N
MW211.30 g/mol
LogP1.49
Rot. Bonds7

About (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one

(E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one (PubChem CID 174357967) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one
PubChem CID174357967
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one
SMILESCC(=O)/C=C/CN(C)CCC(C)C1CO1
InChIInChI=1S/C12H21NO2/c1-10(12-9-15-12)6-8-13(3)7-4-5-11(2)14/h4-5,10,12H,6-9H2,1-3H3/b5-4+
InChIKeyXQIFQYGQGZOLML-SNAWJCMRSA-N
XLogP1.49
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.49
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one?
The IUPAC name of (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one (CID 174357967) is (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one?
The canonical SMILES for (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one is CC(=O)/C=C/CN(C)CCC(C)C1CO1.
What is the InChIKey of (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one?
The InChIKey is XQIFQYGQGZOLML-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(12-9-15-12)6-8-13(3)7-4-5-11(2)14/h4-5,10,12H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one?
(E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one has a molecular weight of 211.30 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one is sourced from PubChem (CID 174357967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).