[3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate

C13H23NO2 — CID 123446347

IUPAC[3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1N(C)C1(C)C
InChIInChI=1S/C13H23NO2/c1-10(8-9-16-11(2)15)6-7-12-13(3,4)14(12)5/h8,12H,6-7,9H2,1-5H3
InChIKeyIKXGGDPTPVSXQR-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds5

About [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate

[3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate (PubChem CID 123446347) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate.

Molecular Properties

Compound Name[3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate
PubChem CID123446347
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1N(C)C1(C)C
InChIInChI=1S/C13H23NO2/c1-10(8-9-16-11(2)15)6-7-12-13(3,4)14(12)5/h8,12H,6-7,9H2,1-5H3
InChIKeyIKXGGDPTPVSXQR-UHFFFAOYSA-N
XLogP2.37
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate?
The IUPAC name of [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate (CID 123446347) is [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate.
What is the SMILES notation for [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate?
The canonical SMILES for [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate is CC(=O)OCC=C(C)CCC1N(C)C1(C)C.
What is the InChIKey of [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate?
The InChIKey is IKXGGDPTPVSXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(8-9-16-11(2)15)6-7-12-13(3,4)14(12)5/h8,12H,6-7,9H2,1-5H3.
What are the key properties of [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate?
[3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate is sourced from PubChem (CID 123446347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).